2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride

C50H55Cl7N2O6 — CID 158230659

IUPAC2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride
SMILESC=CC(C)C(C(=O)Cl)c1ccc(Cl)c(Cl)c1.C=CC(C)C(C(=O)Nc1ccc(OC)c(OCCN2CCCCC2)c1)c1ccc(Cl)c(Cl)c1.C=CC(C)C(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H32Cl2N2O3.C12H11Cl3O.C12H12Cl2O2/c1-4-18(2)25(19-8-10-21(27)22(28)16-19)26(31)29-20-9-11-23(32-3)24(17-20)33-15-14-30-12-6-5-7-13-30;2*1-3-7(2)11(12(15)16)8-4-5-9(13)10(14)6-8/h4,8-11,16-18,25H,1,5-7,12-15H2,2-3H3,(H,29,31);3-7,11H,1H2,2H3;3-7,11H,1H2,2H3,(H,15,16)
InChIKeyGEIMVXJXRWWUNH-UHFFFAOYSA-N
MW1028.17 g/mol
LogP15.06
Rot. Bonds18

About 2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride

2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride (PubChem CID 158230659) has the molecular formula C50H55Cl7N2O6 and a molecular weight of 1028.17 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride
PubChem CID158230659
Molecular FormulaC50H55Cl7N2O6
Molecular Weight1028.17 g/mol
Exact Mass1024.19
IUPAC Name2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride
SMILESC=CC(C)C(C(=O)Cl)c1ccc(Cl)c(Cl)c1.C=CC(C)C(C(=O)Nc1ccc(OC)c(OCCN2CCCCC2)c1)c1ccc(Cl)c(Cl)c1.C=CC(C)C(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H32Cl2N2O3.C12H11Cl3O.C12H12Cl2O2/c1-4-18(2)25(19-8-10-21(27)22(28)16-19)26(31)29-20-9-11-23(32-3)24(17-20)33-15-14-30-12-6-5-7-13-30;2*1-3-7(2)11(12(15)16)8-4-5-9(13)10(14)6-8/h4,8-11,16-18,25H,1,5-7,12-15H2,2-3H3,(H,29,31);3-7,11H,1H2,2H3;3-7,11H,1H2,2H3,(H,15,16)
InChIKeyGEIMVXJXRWWUNH-UHFFFAOYSA-N
XLogP15.06
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.17
LogP ≤ 515.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride (CID 158230659) is 2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride is C=CC(C)C(C(=O)Cl)c1ccc(Cl)c(Cl)c1.C=CC(C)C(C(=O)Nc1ccc(OC)c(OCCN2CCCCC2)c1)c1ccc(Cl)c(Cl)c1.C=CC(C)C(C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride?
The InChIKey is GEIMVXJXRWWUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O3.C12H11Cl3O.C12H12Cl2O2/c1-4-18(2)25(19-8-10-21(27)22(28)16-19)26(31)29-20-9-11-23(32-3)24(17-20)33-15-14-30-12-6-5-7-13-30;2*1-3-7(2)11(12(15)16)8-4-5-9(13)10(14)6-8/h4,8-11,16-18,25H,1,5-7,12-15H2,2-3H3,(H,29,31);3-7,11H,1H2,2H3;3-7,11H,1H2,2H3,(H,15,16).
What are the key properties of 2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride?
2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride has a molecular weight of 1028.17 g/mol, XLogP of 15.06, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride is sourced from PubChem (CID 158230659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).