N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide

C17H14Br2ClNO3 — CID 1116383

IUPACN-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C=Cc2cc(Br)cc(Br)c2OC)cc1Cl
InChIInChI=1S/C17H14Br2ClNO3/c1-23-15-5-4-12(9-14(15)20)21-16(22)6-3-10-7-11(18)8-13(19)17(10)24-2/h3-9H,1-2H3,(H,21,22)
InChIKeyAKBQROXGFMQGRG-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.53
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide

N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (PubChem CID 1116383) has the molecular formula C17H14Br2ClNO3 and a molecular weight of 475.56 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
PubChem CID1116383
Molecular FormulaC17H14Br2ClNO3
Molecular Weight475.56 g/mol
Exact Mass472.90
IUPAC NameN-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C=Cc2cc(Br)cc(Br)c2OC)cc1Cl
InChIInChI=1S/C17H14Br2ClNO3/c1-23-15-5-4-12(9-14(15)20)21-16(22)6-3-10-7-11(18)8-13(19)17(10)24-2/h3-9H,1-2H3,(H,21,22)
InChIKeyAKBQROXGFMQGRG-UHFFFAOYSA-N
XLogP5.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.53
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-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 5090207
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2590853
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 17172124
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 2590710
3-(3-bromo-4,5-dimethoxyphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4192142
ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 17117496
(E)-3-(5-bromothiophen-2-yl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 26822894
3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 4263885
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 3944029
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
N-(4-bromophenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1395964

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (CID 1116383) is N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)C=Cc2cc(Br)cc(Br)c2OC)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
The InChIKey is AKBQROXGFMQGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2ClNO3/c1-23-15-5-4-12(9-14(15)20)21-16(22)6-3-10-7-11(18)8-13(19)17(10)24-2/h3-9H,1-2H3,(H,21,22).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide has a molecular weight of 475.56 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1116383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).