ethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid

C50H72Br5N5O13 — CID 161334621

IUPACethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid
SMILESCCOC(=O)CCCBr.CCOC(=O)CCCCBr.CCOC(=O)CCCCCBr.COC(=O)CBr.COC(=O)CCBr.O=C(O)Cn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1
InChIInChI=1S/C22H21N5O3.C8H15BrO2.C7H13BrO2.C6H11BrO2.C4H7BrO2.C3H5BrO2/c28-20(29)14-27-25-21(24-26-27)16-7-5-15(6-8-16)18-13-22(9-11-23-12-10-22)30-19-4-2-1-3-17(18)19;1-2-11-8(10)6-4-3-5-7-9;1-2-10-7(9)5-3-4-6-8;1-2-9-6(8)4-3-5-7;1-7-4(6)2-3-5;1-6-3(5)2-4/h1-8,13,23H,9-12,14H2,(H,28,29);2-7H2,1H3;2-6H2,1H3;2-5H2,1H3;2-3H2,1H3;2H2,1H3
InChIKeyVLWBXVRBRPSUKE-UHFFFAOYSA-N
MW1350.67 g/mol
LogP10.21
Rot. Bonds22

About ethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid

ethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid (PubChem CID 161334621) has the molecular formula C50H72Br5N5O13 and a molecular weight of 1350.67 g/mol. Its IUPAC name is ethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Nameethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid
PubChem CID161334621
Molecular FormulaC50H72Br5N5O13
Molecular Weight1350.67 g/mol
Exact Mass1345.10
IUPAC Nameethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid
SMILESCCOC(=O)CCCBr.CCOC(=O)CCCCBr.CCOC(=O)CCCCCBr.COC(=O)CBr.COC(=O)CCBr.O=C(O)Cn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1
InChIInChI=1S/C22H21N5O3.C8H15BrO2.C7H13BrO2.C6H11BrO2.C4H7BrO2.C3H5BrO2/c28-20(29)14-27-25-21(24-26-27)16-7-5-15(6-8-16)18-13-22(9-11-23-12-10-22)30-19-4-2-1-3-17(18)19;1-2-11-8(10)6-4-3-5-7-9;1-2-10-7(9)5-3-4-6-8;1-2-9-6(8)4-3-5-7;1-7-4(6)2-3-5;1-6-3(5)2-4/h1-8,13,23H,9-12,14H2,(H,28,29);2-7H2,1H3;2-6H2,1H3;2-5H2,1H3;2-3H2,1H3;2H2,1H3
InChIKeyVLWBXVRBRPSUKE-UHFFFAOYSA-N
XLogP10.21
TPSA233.66 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001350.67
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze ethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid with MolForge

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Related Compounds

ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate
CID 59674640
methyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate
CID 59674678
methyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate
CID 59674596
4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]
CID 143642670
2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]ethanamine
CID 11955546
4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid
CID 57480993
ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate
CID 68750584
ethane;4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]
CID 143304248
tert-butyl 4-[3-[2-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;methane;2-[5-[3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]phenyl]tetrazol-2-yl]acetic acid;4-[3-[2-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine];bis(1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propan-2-one)
CID 159365841
4-spiro[chromene-2,4'-piperidine]-4-ylphenol
CID 25129433
N-[6-[amino-[(Z)-[amino-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)methylidene]amino]amino]hexyl]acetamide
CID 143304267
2-methyl-N-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)propanamide
CID 59674350

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid?
The IUPAC name of ethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid (CID 161334621) is ethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid.
What is the SMILES notation for ethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid?
The canonical SMILES for ethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid is CCOC(=O)CCCBr.CCOC(=O)CCCCBr.CCOC(=O)CCCCCBr.COC(=O)CBr.COC(=O)CCBr.O=C(O)Cn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1.
What is the InChIKey of ethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid?
The InChIKey is VLWBXVRBRPSUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3.C8H15BrO2.C7H13BrO2.C6H11BrO2.C4H7BrO2.C3H5BrO2/c28-20(29)14-27-25-21(24-26-27)16-7-5-15(6-8-16)18-13-22(9-11-23-12-10-22)30-19-4-2-1-3-17(18)19;1-2-11-8(10)6-4-3-5-7-9;1-2-10-7(9)5-3-4-6-8;1-2-9-6(8)4-3-5-7;1-7-4(6)2-3-5;1-6-3(5)2-4/h1-8,13,23H,9-12,14H2,(H,28,29);2-7H2,1H3;2-6H2,1H3;2-5H2,1H3;2-3H2,1H3;2H2,1H3.
What are the key properties of ethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid?
ethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid has a molecular weight of 1350.67 g/mol, XLogP of 10.21, 22 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid is sourced from PubChem (CID 161334621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).