N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C30H22ClN3O3 — CID 22787786

IUPACN-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1
InChIInChI=1S/C30H22ClN3O3/c31-25-10-4-6-21(18-25)11-16-28(35)23-12-14-26(15-13-23)33-30(37)27(19-22-7-5-17-32-20-22)34-29(36)24-8-2-1-3-9-24/h1-20H,(H,33,37)(H,34,36)/b16-11+,27-19-
InChIKeyNGRVIZPIDMLRNO-XAINLQMPSA-N
MW507.98 g/mol
LogP6.04
Rot. Bonds8

About N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22787786) has the molecular formula C30H22ClN3O3 and a molecular weight of 507.98 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
PubChem CID22787786
Molecular FormulaC30H22ClN3O3
Molecular Weight507.98 g/mol
Exact Mass507.13
IUPAC NameN-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1
InChIInChI=1S/C30H22ClN3O3/c31-25-10-4-6-21(18-25)11-16-28(35)23-12-14-26(15-13-23)33-30(37)27(19-22-7-5-17-32-20-22)34-29(36)24-8-2-1-3-9-24/h1-20H,(H,33,37)(H,34,36)/b16-11+,27-19-
InChIKeyNGRVIZPIDMLRNO-XAINLQMPSA-N
XLogP6.04
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.98
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-oxo-3-[4-[(E)-3-phenylprop-2-enoyl]anilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787783
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22786995
N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787818
N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786962
N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787803
N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787342
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22786884
N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094652
N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787788
N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787794
N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786941
N-[(Z)-1-(4-chlorophenyl)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786976

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 22787786) is N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The InChIKey is NGRVIZPIDMLRNO-XAINLQMPSA-N. The full InChI is InChI=1S/C30H22ClN3O3/c31-25-10-4-6-21(18-25)11-16-28(35)23-12-14-26(15-13-23)33-30(37)27(19-22-7-5-17-32-20-22)34-29(36)24-8-2-1-3-9-24/h1-20H,(H,33,37)(H,34,36)/b16-11+,27-19-.
What are the key properties of N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 507.98 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).