N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C34H29ClN2O6 — CID 23094614

IUPACN-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C34H29ClN2O6/c1-41-30-21-32(43-3)31(42-2)20-25(30)19-28(37-33(39)24-10-5-4-6-11-24)34(40)36-26-16-13-23(14-17-26)29(38)18-15-22-9-7-8-12-27(22)35/h4-21H,1-3H3,(H,36,40)(H,37,39)/b18-15+,28-19-
InChIKeyFRYQDJMATRYXPC-KELGONEWSA-N
MW597.07 g/mol
LogP6.67
Rot. Bonds11

About N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 23094614) has the molecular formula C34H29ClN2O6 and a molecular weight of 597.07 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID23094614
Molecular FormulaC34H29ClN2O6
Molecular Weight597.07 g/mol
Exact Mass596.17
IUPAC NameN-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C34H29ClN2O6/c1-41-30-21-32(43-3)31(42-2)20-25(30)19-28(37-33(39)24-10-5-4-6-11-24)34(40)36-26-16-13-23(14-17-26)29(38)18-15-22-9-7-8-12-27(22)35/h4-21H,1-3H3,(H,36,40)(H,37,39)/b18-15+,28-19-
InChIKeyFRYQDJMATRYXPC-KELGONEWSA-N
XLogP6.67
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.07
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094641
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-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787197
N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094640
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-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787199
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787127
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
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-(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-(2,4-dimethoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787191
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 23094614) is N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is FRYQDJMATRYXPC-KELGONEWSA-N. The full InChI is InChI=1S/C34H29ClN2O6/c1-41-30-21-32(43-3)31(42-2)20-25(30)19-28(37-33(39)24-10-5-4-6-11-24)34(40)36-26-16-13-23(14-17-26)29(38)18-15-22-9-7-8-12-27(22)35/h4-21H,1-3H3,(H,36,40)(H,37,39)/b18-15+,28-19-.
What are the key properties of N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 597.07 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 23094614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).