N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C31H22ClN3O5 — CID 22786919

IUPACN-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C31H22ClN3O5/c32-27-9-5-4-8-24(27)20-28(34-30(37)23-6-2-1-3-7-23)31(38)33-25-15-13-22(14-16-25)29(36)19-12-21-10-17-26(18-11-21)35(39)40/h1-20H,(H,33,38)(H,34,37)/b19-12+,28-20-
InChIKeyIMNKETFTRHOQEO-WFIQJISDSA-N
MW551.99 g/mol
LogP6.55
Rot. Bonds9

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

N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22786919) has the molecular formula C31H22ClN3O5 and a molecular weight of 551.99 g/mol. Its IUPAC name is N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22786919
Molecular FormulaC31H22ClN3O5
Molecular Weight551.99 g/mol
Exact Mass551.12
IUPAC NameN-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C31H22ClN3O5/c32-27-9-5-4-8-24(27)20-28(34-30(37)23-6-2-1-3-7-23)31(38)33-25-15-13-22(14-16-25)29(36)19-12-21-10-17-26(18-11-21)35(39)40/h1-20H,(H,33,38)(H,34,37)/b19-12+,28-20-
InChIKeyIMNKETFTRHOQEO-WFIQJISDSA-N
XLogP6.55
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.99
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-naphthalen-1-yl-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787696
N-[(Z)-3-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787745
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787474
N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787716
N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787738
N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787734
N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787144
N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787082
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22786896
N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786910
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786862
N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787720

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22786919) is N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is IMNKETFTRHOQEO-WFIQJISDSA-N. The full InChI is InChI=1S/C31H22ClN3O5/c32-27-9-5-4-8-24(27)20-28(34-30(37)23-6-2-1-3-7-23)31(38)33-25-15-13-22(14-16-25)29(36)19-12-21-10-17-26(18-11-21)35(39)40/h1-20H,(H,33,38)(H,34,37)/b19-12+,28-20-.
What are the key properties of N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 551.99 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22786919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).