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

C33H28N2O4 — CID 22787368

IUPACN-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)/C=C/c3ccccc3C)cc2)cc1
InChIInChI=1S/C33H28N2O4/c1-23-8-6-7-9-25(23)16-21-31(36)26-14-17-28(18-15-26)34-33(38)30(22-24-12-19-29(39-2)20-13-24)35-32(37)27-10-4-3-5-11-27/h3-22H,1-2H3,(H,34,38)(H,35,37)/b21-16+,30-22-
InChIKeyOHDQWTJHXPIZMB-GCZBLHPPSA-N
MW516.60 g/mol
LogP6.31
Rot. Bonds9

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

N-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787368) has the molecular formula C33H28N2O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22787368
Molecular FormulaC33H28N2O4
Molecular Weight516.60 g/mol
Exact Mass516.20
IUPAC NameN-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)/C=C/c3ccccc3C)cc2)cc1
InChIInChI=1S/C33H28N2O4/c1-23-8-6-7-9-25(23)16-21-31(36)26-14-17-28(18-15-26)34-33(38)30(22-24-12-19-29(39-2)20-13-24)35-32(37)27-10-4-3-5-11-27/h3-22H,1-2H3,(H,34,38)(H,35,37)/b21-16+,30-22-
InChIKeyOHDQWTJHXPIZMB-GCZBLHPPSA-N
XLogP6.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.31
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-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094515
N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094715
N-[(Z)-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787347
N-[(Z)-3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094552
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)-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-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094641
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-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
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)-3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094519

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22787368) is N-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)/C=C/c3ccccc3C)cc2)cc1.
What is the InChIKey of N-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is OHDQWTJHXPIZMB-GCZBLHPPSA-N. The full InChI is InChI=1S/C33H28N2O4/c1-23-8-6-7-9-25(23)16-21-31(36)26-14-17-28(18-15-26)34-33(38)30(22-24-12-19-29(39-2)20-13-24)35-32(37)27-10-4-3-5-11-27/h3-22H,1-2H3,(H,34,38)(H,35,37)/b21-16+,30-22-.
What are the key properties of N-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 516.60 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).