N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

C24H21BrN2O4 — CID 99902539

IUPACN-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C24H21BrN2O4/c1-30-20-10-6-16(7-11-20)14-22(24(29)26-19-5-3-4-18(25)15-19)27-23(28)17-8-12-21(31-2)13-9-17/h3-15H,1-2H3,(H,26,29)(H,27,28)/b22-14-
InChIKeyBYDZZBSHXGUNLA-HMAPJEAMSA-N
MW481.35 g/mol
LogP4.88
Rot. Bonds7

About N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 99902539) has the molecular formula C24H21BrN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
PubChem CID99902539
Molecular FormulaC24H21BrN2O4
Molecular Weight481.35 g/mol
Exact Mass480.07
IUPAC NameN-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C24H21BrN2O4/c1-30-20-10-6-16(7-11-20)14-22(24(29)26-19-5-3-4-18(25)15-19)27-23(28)17-8-12-21(31-2)13-9-17/h3-15H,1-2H3,(H,26,29)(H,27,28)/b22-14-
InChIKeyBYDZZBSHXGUNLA-HMAPJEAMSA-N
XLogP4.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.88
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

3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1367341
N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 3797920
N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
CID 3119812
3-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 7376056
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 5078924
N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831595
N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2255114
N-[(Z)-3-(3-bromoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2056331
methyl 2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300494
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
N-[1-(4-hydroxyphenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 3972655

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 99902539) is N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The InChIKey is BYDZZBSHXGUNLA-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H21BrN2O4/c1-30-20-10-6-16(7-11-20)14-22(24(29)26-19-5-3-4-18(25)15-19)27-23(28)17-8-12-21(31-2)13-9-17/h3-15H,1-2H3,(H,26,29)(H,27,28)/b22-14-.
What are the key properties of N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 481.35 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 99902539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).