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

C33H27ClN2O5 — CID 22786941

IUPACN-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)cc2)c1OC
InChIInChI=1S/C33H27ClN2O5/c1-40-30-13-7-11-24(31(30)41-2)16-19-29(37)23-14-17-27(18-15-23)35-33(39)28(21-22-8-6-12-26(34)20-22)36-32(38)25-9-4-3-5-10-25/h3-21H,1-2H3,(H,35,39)(H,36,38)/b19-16+,28-21-
InChIKeyAJBGGHYLVBPOMY-IRXVHRNUSA-N
MW567.04 g/mol
LogP6.66
Rot. Bonds10

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

N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22786941) has the molecular formula C33H27ClN2O5 and a molecular weight of 567.04 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22786941
Molecular FormulaC33H27ClN2O5
Molecular Weight567.04 g/mol
Exact Mass566.16
IUPAC NameN-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)cc2)c1OC
InChIInChI=1S/C33H27ClN2O5/c1-40-30-13-7-11-24(31(30)41-2)16-19-29(37)23-14-17-27(18-15-23)35-33(39)28(21-22-8-6-12-26(34)20-22)36-32(38)25-9-4-3-5-10-25/h3-21H,1-2H3,(H,35,39)(H,36,38)/b19-16+,28-21-
InChIKeyAJBGGHYLVBPOMY-IRXVHRNUSA-N
XLogP6.66
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.04
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22787311
N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22787681
N-[(Z)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094664
N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22787755
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-(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-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787496
N-[(Z)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787269
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)-3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094668
N-[(Z)-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787273

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)cc2)c1OC.
What is the InChIKey of N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is AJBGGHYLVBPOMY-IRXVHRNUSA-N. The full InChI is InChI=1S/C33H27ClN2O5/c1-40-30-13-7-11-24(31(30)41-2)16-19-29(37)23-14-17-27(18-15-23)35-33(39)28(21-22-8-6-12-26(34)20-22)36-32(38)25-9-4-3-5-10-25/h3-21H,1-2H3,(H,35,39)(H,36,38)/b19-16+,28-21-.
What are the key properties of N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 567.04 g/mol, XLogP of 6.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22786941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).