6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C27H27ClN2O3 — CID 54154807

IUPAC6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCN(C(=O)CCc1ccccc1Cl)c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C27H27ClN2O3/c1-30(26(31)16-15-20-8-2-4-13-25(20)28)23-11-6-9-21(18-23)24(12-3-5-14-27(32)33)22-10-7-17-29-19-22/h2,4,6-13,17-19H,3,5,14-16H2,1H3,(H,32,33)
InChIKeyOKGXSWRPMBZSEC-UHFFFAOYSA-N
MW462.98 g/mol
LogP6.02
Rot. Bonds10

About 6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 54154807) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is 6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID54154807
Molecular FormulaC27H27ClN2O3
Molecular Weight462.98 g/mol
Exact Mass462.17
IUPAC Name6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCN(C(=O)CCc1ccccc1Cl)c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C27H27ClN2O3/c1-30(26(31)16-15-20-8-2-4-13-25(20)28)23-11-6-9-21(18-23)24(12-3-5-14-27(32)33)22-10-7-17-29-19-22/h2,4,6-13,17-19H,3,5,14-16H2,1H3,(H,32,33)
InChIKeyOKGXSWRPMBZSEC-UHFFFAOYSA-N
XLogP6.02
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of 6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 54154807) is 6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for 6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for 6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is CN(C(=O)CCc1ccccc1Cl)c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of 6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is OKGXSWRPMBZSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c1-30(26(31)16-15-20-8-2-4-13-25(20)28)23-11-6-9-21(18-23)24(12-3-5-14-27(32)33)22-10-7-17-29-19-22/h2,4,6-13,17-19H,3,5,14-16H2,1H3,(H,32,33).
What are the key properties of 6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 462.98 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 54154807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).