bis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate

C95H130Br2Cl6F4N6O23 — CID 158716247

IUPACbis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)Cc1ncccc1Cl.CCOC(=O)c1cc(CCOC)n2cccc(Cl)c12.COCCC(Br)C=O.COCCC(Br)C=O.COCCCC(=O)OC.COCCCC=O.COCCc1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(Cl)cccn12.COCCc1cc(C(=O)O)c2c(Cl)cccn12.Clc1cccnc1Cl.NCC1CCC(F)(F)CC1
InChIInChI=1S/C20H24ClF2NO2.C14H16ClNO3.C12H12ClNO3.C9H10ClNO2.C7H13F2N.C7H12O4.C6H12O3.2C5H9BrO2.C5H3Cl2N.C5H10O2/c1-26-12-8-15-13-16(19-17(21)3-2-11-24(15)19)18(25)5-4-14-6-9-20(22,23)10-7-14;1-3-19-14(17)11-9-10(6-8-18-2)16-7-4-5-12(15)13(11)16;1-17-6-4-8-7-9(12(15)16)11-10(13)3-2-5-14(8)11;1-2-13-9(12)6-8-7(10)4-3-5-11-8;8-7(9)3-1-6(5-10)2-4-7;1-3-10-6(8)5-7(9)11-4-2;1-8-5-3-4-6(7)9-2;2*1-8-3-2-5(6)4-7;6-4-2-1-3-8-5(4)7;1-7-5-3-2-4-6/h2-3,11,13-14H,4-10,12H2,1H3;4-5,7,9H,3,6,8H2,1-2H3;2-3,5,7H,4,6H2,1H3,(H,15,16);3-5H,2,6H2,1H3;6H,1-5,10H2;3-5H2,1-2H3;3-5H2,1-2H3;2*4-5H,2-3H2,1H3;1-3H;4H,2-3,5H2,1H3
InChIKeyIJIOXVXVGCWPDQ-UHFFFAOYSA-N
MW2172.62 g/mol
LogP20.68
Rot. Bonds40

About bis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate

bis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate (PubChem CID 158716247) has the molecular formula C95H130Br2Cl6F4N6O23 and a molecular weight of 2172.62 g/mol. Its IUPAC name is bis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate.

Molecular Properties

Compound Namebis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate
PubChem CID158716247
Molecular FormulaC95H130Br2Cl6F4N6O23
Molecular Weight2172.62 g/mol
Exact Mass2166.56
IUPAC Namebis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)Cc1ncccc1Cl.CCOC(=O)c1cc(CCOC)n2cccc(Cl)c12.COCCC(Br)C=O.COCCC(Br)C=O.COCCCC(=O)OC.COCCCC=O.COCCc1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(Cl)cccn12.COCCc1cc(C(=O)O)c2c(Cl)cccn12.Clc1cccnc1Cl.NCC1CCC(F)(F)CC1
InChIInChI=1S/C20H24ClF2NO2.C14H16ClNO3.C12H12ClNO3.C9H10ClNO2.C7H13F2N.C7H12O4.C6H12O3.2C5H9BrO2.C5H3Cl2N.C5H10O2/c1-26-12-8-15-13-16(19-17(21)3-2-11-24(15)19)18(25)5-4-14-6-9-20(22,23)10-7-14;1-3-19-14(17)11-9-10(6-8-18-2)16-7-4-5-12(15)13(11)16;1-17-6-4-8-7-9(12(15)16)11-10(13)3-2-5-14(8)11;1-2-13-9(12)6-8-7(10)4-3-5-11-8;8-7(9)3-1-6(5-10)2-4-7;1-3-10-6(8)5-7(9)11-4-2;1-8-5-3-4-6(7)9-2;2*1-8-3-2-5(6)4-7;6-4-2-1-3-8-5(4)7;1-7-5-3-2-4-6/h2-3,11,13-14H,4-10,12H2,1H3;4-5,7,9H,3,6,8H2,1-2H3;2-3,5,7H,4,6H2,1H3,(H,15,16);3-5H,2,6H2,1H3;6H,1-5,10H2;3-5H2,1-2H3;3-5H2,1-2H3;2*4-5H,2-3H2,1H3;1-3H;4H,2-3,5H2,1H3
InChIKeyIJIOXVXVGCWPDQ-UHFFFAOYSA-N
XLogP20.68
TPSA366.72 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002172.62
LogP ≤ 520.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate with MolForge

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Related Compounds

2-Bromo-4-methoxybutanal;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate
CID 158663524
potassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide
CID 158647173
CID 159689794
CID 159689794
CID 159993921
CID 159993921

Frequently Asked Questions

What is the IUPAC name of bis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate?
The IUPAC name of bis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate (CID 158716247) is bis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate.
What is the SMILES notation for bis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate?
The canonical SMILES for bis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate is CCOC(=O)CC(=O)OCC.CCOC(=O)Cc1ncccc1Cl.CCOC(=O)c1cc(CCOC)n2cccc(Cl)c12.COCCC(Br)C=O.COCCC(Br)C=O.COCCCC(=O)OC.COCCCC=O.COCCc1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(Cl)cccn12.COCCc1cc(C(=O)O)c2c(Cl)cccn12.Clc1cccnc1Cl.NCC1CCC(F)(F)CC1.
What is the InChIKey of bis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate?
The InChIKey is IJIOXVXVGCWPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2NO2.C14H16ClNO3.C12H12ClNO3.C9H10ClNO2.C7H13F2N.C7H12O4.C6H12O3.2C5H9BrO2.C5H3Cl2N.C5H10O2/c1-26-12-8-15-13-16(19-17(21)3-2-11-24(15)19)18(25)5-4-14-6-9-20(22,23)10-7-14;1-3-19-14(17)11-9-10(6-8-18-2)16-7-4-5-12(15)13(11)16;1-17-6-4-8-7-9(12(15)16)11-10(13)3-2-5-14(8)11;1-2-13-9(12)6-8-7(10)4-3-5-11-8;8-7(9)3-1-6(5-10)2-4-7;1-3-10-6(8)5-7(9)11-4-2;1-8-5-3-4-6(7)9-2;2*1-8-3-2-5(6)4-7;6-4-2-1-3-8-5(4)7;1-7-5-3-2-4-6/h2-3,11,13-14H,4-10,12H2,1H3;4-5,7,9H,3,6,8H2,1-2H3;2-3,5,7H,4,6H2,1H3,(H,15,16);3-5H,2,6H2,1H3;6H,1-5,10H2;3-5H2,1-2H3;3-5H2,1-2H3;2*4-5H,2-3H2,1H3;1-3H;4H,2-3,5H2,1H3.
What are the key properties of bis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate?
bis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate has a molecular weight of 2172.62 g/mol, XLogP of 20.68, 40 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromo-4-methoxybutanal);8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylic acid;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;2,3-dichloropyridine;diethyl propanedioate;(4,4-difluorocyclohexyl)methanamine;ethyl 8-chloro-3-(2-methoxyethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;4-methoxybutanal;methyl 4-methoxybutanoate is sourced from PubChem (CID 158716247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).