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

C24H22BrNO3 — CID 51058036

IUPAC(E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCc2ccccc2)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H22BrNO3/c1-28-22-9-5-8-20(24(22)29-17-19-10-13-21(25)14-11-19)12-15-23(27)26-16-18-6-3-2-4-7-18/h2-15H,16-17H2,1H3,(H,26,27)/b15-12+
InChIKeyXTLZTZPGPKRVLQ-NTCAYCPXSA-N
MW452.35 g/mol
LogP5.37
Rot. Bonds8

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

(E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide (PubChem CID 51058036) has the molecular formula C24H22BrNO3 and a molecular weight of 452.35 g/mol. Its IUPAC name is (E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
PubChem CID51058036
Molecular FormulaC24H22BrNO3
Molecular Weight452.35 g/mol
Exact Mass451.08
IUPAC Name(E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCc2ccccc2)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H22BrNO3/c1-28-22-9-5-8-20(24(22)29-17-19-10-13-21(25)14-11-19)12-15-23(27)26-16-18-6-3-2-4-7-18/h2-15H,16-17H2,1H3,(H,26,27)/b15-12+
InChIKeyXTLZTZPGPKRVLQ-NTCAYCPXSA-N
XLogP5.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 55.37
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

N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 51057953
(E)-N-cyclohexyl-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enamide
CID 51057820
(E)-N-(2-chlorophenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enamide
CID 51057801
(E)-N-(2-methoxy-5-methylphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enamide
CID 51057815
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
(E)-1-(2-hydroxyphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887381
(E)-N-(3-chloro-4-methylphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enamide
CID 51057812
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
2-[(4-bromophenyl)methoxy]-1,3-dimethoxybenzene
CID 6457254
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052807
(E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 16572112

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide (CID 51058036) is (E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide is COc1cccc(/C=C/C(=O)NCc2ccccc2)c1OCc1ccc(Br)cc1.
What is the InChIKey of (E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide?
The InChIKey is XTLZTZPGPKRVLQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H22BrNO3/c1-28-22-9-5-8-20(24(22)29-17-19-10-13-21(25)14-11-19)12-15-23(27)26-16-18-6-3-2-4-7-18/h2-15H,16-17H2,1H3,(H,26,27)/b15-12+.
What are the key properties of (E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide?
(E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 452.35 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 51058036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).