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

C36H34N2O5 — CID 22787645

IUPACN-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccc(C(C)C)cc3)NC(=O)c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C36H34N2O5/c1-24(2)26-12-10-25(11-13-26)22-32(38-35(40)29-8-6-5-7-9-29)36(41)37-30-18-14-27(15-19-30)33(39)21-17-28-16-20-31(42-3)23-34(28)43-4/h5-24H,1-4H3,(H,37,41)(H,38,40)/b21-17+,32-22-
InChIKeyWRARTOMBELEXOR-JIRXLXKUSA-N
MW574.68 g/mol
LogP7.13
Rot. Bonds11

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

N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22787645) has the molecular formula C36H34N2O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
PubChem CID22787645
Molecular FormulaC36H34N2O5
Molecular Weight574.68 g/mol
Exact Mass574.25
IUPAC NameN-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccc(C(C)C)cc3)NC(=O)c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C36H34N2O5/c1-24(2)26-12-10-25(11-13-26)22-32(38-35(40)29-8-6-5-7-9-29)36(41)37-30-18-14-27(15-19-30)33(39)21-17-28-16-20-31(42-3)23-34(28)43-4/h5-24H,1-4H3,(H,37,41)(H,38,40)/b21-17+,32-22-
InChIKeyWRARTOMBELEXOR-JIRXLXKUSA-N
XLogP7.13
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 57.13
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-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22787830
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)-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)-1-(2,4-dimethoxyphenyl)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787211
N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787346
N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787372
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-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22787654
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)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787720
N-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787368
N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 23094782

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 22787645) is N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is COc1ccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccc(C(C)C)cc3)NC(=O)c3ccccc3)cc2)c(OC)c1.
What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is WRARTOMBELEXOR-JIRXLXKUSA-N. The full InChI is InChI=1S/C36H34N2O5/c1-24(2)26-12-10-25(11-13-26)22-32(38-35(40)29-8-6-5-7-9-29)36(41)37-30-18-14-27(15-19-30)33(39)21-17-28-16-20-31(42-3)23-34(28)43-4/h5-24H,1-4H3,(H,37,41)(H,38,40)/b21-17+,32-22-.
What are the key properties of N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 574.68 g/mol, XLogP of 7.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).