(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide

C17H15BrClNO3 — CID 1116370

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2cc(Br)ccc2OC)cc1Cl
InChIInChI=1S/C17H15BrClNO3/c1-22-15-6-4-12(18)9-11(15)3-8-17(21)20-13-5-7-16(23-2)14(19)10-13/h3-10H,1-2H3,(H,20,21)/b8-3+
InChIKeySSNIBGUCMHRCND-FPYGCLRLSA-N
MW396.67 g/mol
LogP4.77
Rot. Bonds5

About (E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide (PubChem CID 1116370) has the molecular formula C17H15BrClNO3 and a molecular weight of 396.67 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
PubChem CID1116370
Molecular FormulaC17H15BrClNO3
Molecular Weight396.67 g/mol
Exact Mass394.99
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2cc(Br)ccc2OC)cc1Cl
InChIInChI=1S/C17H15BrClNO3/c1-22-15-6-4-12(18)9-11(15)3-8-17(21)20-13-5-7-16(23-2)14(19)10-13/h3-10H,1-2H3,(H,20,21)/b8-3+
InChIKeySSNIBGUCMHRCND-FPYGCLRLSA-N
XLogP4.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 2590710
N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 1116383
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17111950
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide
CID 17117615
N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide
CID 2447641
3-(5-bromo-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 74713789
N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide
CID 3332193

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide (CID 1116370) is (E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C=C/c2cc(Br)ccc2OC)cc1Cl.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is SSNIBGUCMHRCND-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H15BrClNO3/c1-22-15-6-4-12(18)9-11(15)3-8-17(21)20-13-5-7-16(23-2)14(19)10-13/h3-10H,1-2H3,(H,20,21)/b8-3+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 396.67 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1116370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).