N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide

C24H20BrClN2O4 — CID 46497618

IUPACN-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)Nc2ccccc2Br)cc1OC
InChIInChI=1S/C24H20BrClN2O4/c1-31-21-12-7-15(14-22(21)32-2)13-20(24(30)27-19-6-4-3-5-18(19)25)28-23(29)16-8-10-17(26)11-9-16/h3-14H,1-2H3,(H,27,30)(H,28,29)/b20-13-
InChIKeyMSEIOUVJNKIPPM-MOSHPQCFSA-N
MW515.79 g/mol
LogP5.53
Rot. Bonds7

About N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide

N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide (PubChem CID 46497618) has the molecular formula C24H20BrClN2O4 and a molecular weight of 515.79 g/mol. Its IUPAC name is N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide
PubChem CID46497618
Molecular FormulaC24H20BrClN2O4
Molecular Weight515.79 g/mol
Exact Mass514.03
IUPAC NameN-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)Nc2ccccc2Br)cc1OC
InChIInChI=1S/C24H20BrClN2O4/c1-31-21-12-7-15(14-22(21)32-2)13-20(24(30)27-19-6-4-3-5-18(19)25)28-23(29)16-8-10-17(26)11-9-16/h3-14H,1-2H3,(H,27,30)(H,28,29)/b20-13-
InChIKeyMSEIOUVJNKIPPM-MOSHPQCFSA-N
XLogP5.53
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.79
LogP ≤ 55.53
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-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787269
3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057367
[4-[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 2272792
N-[(Z)-3-[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386019
3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057351
N-[(E)-3-(5-chloro-2-methylanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 46497095
N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840240
N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
CID 4925534
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
(E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 7137602
3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 46497435

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide (CID 46497618) is N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide is COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)Nc2ccccc2Br)cc1OC.
What is the InChIKey of N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide?
The InChIKey is MSEIOUVJNKIPPM-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H20BrClN2O4/c1-31-21-12-7-15(14-22(21)32-2)13-20(24(30)27-19-6-4-3-5-18(19)25)28-23(29)16-8-10-17(26)11-9-16/h3-14H,1-2H3,(H,27,30)(H,28,29)/b20-13-.
What are the key properties of N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide?
N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide has a molecular weight of 515.79 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 46497618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).