(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide

C23H19BrClNO3 — CID 51057674

IUPAC(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1Cl
InChIInChI=1S/C23H19BrClNO3/c1-28-22-12-9-19(14-21(22)25)26-23(27)13-6-16-4-10-20(11-5-16)29-15-17-2-7-18(24)8-3-17/h2-14H,15H2,1H3,(H,26,27)/b13-6+
InChIKeyHPECZJOEXZXQTC-AWNIVKPZSA-N
MW472.77 g/mol
LogP6.34
Rot. Bonds7

About (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide

(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide (PubChem CID 51057674) has the molecular formula C23H19BrClNO3 and a molecular weight of 472.77 g/mol. Its IUPAC name is (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
PubChem CID51057674
Molecular FormulaC23H19BrClNO3
Molecular Weight472.77 g/mol
Exact Mass471.02
IUPAC Name(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1Cl
InChIInChI=1S/C23H19BrClNO3/c1-28-22-12-9-19(14-21(22)25)26-23(27)13-6-16-4-10-20(11-5-16)29-15-17-2-7-18(24)8-3-17/h2-14H,15H2,1H3,(H,26,27)/b13-6+
InChIKeyHPECZJOEXZXQTC-AWNIVKPZSA-N
XLogP6.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.77
LogP ≤ 56.34
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-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1472319
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
(E)-N-(3-chloro-4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1121350
(E)-N-(3-chloro-4-methoxyphenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5449139
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 4132325
N-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 5102222
3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide
CID 3696314
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
(E)-N-(3-amino-4-chlorophenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 28867666
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 2590710
(E)-3-(3-chloro-4-methoxyphenyl)-N-(4-chlorophenyl)prop-2-enamide
CID 51057389

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide (CID 51057674) is (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1Cl.
What is the InChIKey of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is HPECZJOEXZXQTC-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H19BrClNO3/c1-28-22-12-9-19(14-21(22)25)26-23(27)13-6-16-4-10-20(11-5-16)29-15-17-2-7-18(24)8-3-17/h2-14H,15H2,1H3,(H,26,27)/b13-6+.
What are the key properties of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide?
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 472.77 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 51057674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).