N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide

C24H20BrClN2O4 — CID 17117615

IUPACN-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C24H20BrClN2O4/c1-31-21-11-8-16(25)13-15(21)7-12-23(29)27-17-9-10-20(22(14-17)32-2)28-24(30)18-5-3-4-6-19(18)26/h3-14H,1-2H3,(H,27,29)(H,28,30)/b12-7+
InChIKeyJZARJCWDEUBLGH-KPKJPENVSA-N
MW515.79 g/mol
LogP6.02
Rot. Bonds7

About N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide

N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide (PubChem CID 17117615) has the molecular formula C24H20BrClN2O4 and a molecular weight of 515.79 g/mol. Its IUPAC name is N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide
PubChem CID17117615
Molecular FormulaC24H20BrClN2O4
Molecular Weight515.79 g/mol
Exact Mass514.03
IUPAC NameN-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C24H20BrClN2O4/c1-31-21-11-8-16(25)13-15(21)7-12-23(29)27-17-9-10-20(22(14-17)32-2)28-24(30)18-5-3-4-6-19(18)26/h3-14H,1-2H3,(H,27,29)(H,28,30)/b12-7+
InChIKeyJZARJCWDEUBLGH-KPKJPENVSA-N
XLogP6.02
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 ≤ 56.02
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

2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide
CID 17117613
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17117563
N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2-chlorobenzohydrazide
CID 9339315
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide
CID 3332193
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
2-chloro-N-[4-[3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoylamino]-2-methoxyphenyl]benzamide
CID 4234240
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17111950
5-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-methoxybenzamide
CID 17111377
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide (CID 17117615) is N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2ccccc2Cl)c(OC)c1.
What is the InChIKey of N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide?
The InChIKey is JZARJCWDEUBLGH-KPKJPENVSA-N. The full InChI is InChI=1S/C24H20BrClN2O4/c1-31-21-11-8-16(25)13-15(21)7-12-23(29)27-17-9-10-20(22(14-17)32-2)28-24(30)18-5-3-4-6-19(18)26/h3-14H,1-2H3,(H,27,29)(H,28,30)/b12-7+.
What are the key properties of N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide?
N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide has a molecular weight of 515.79 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide is sourced from PubChem (CID 17117615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).