(E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid

C19H18BrNO4 — CID 135304586

IUPAC(E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid
SMILESCOc1ccccc1CCC(=O)Nc1cc(/C=C/C(=O)O)ccc1Br
InChIInChI=1S/C19H18BrNO4/c1-25-17-5-3-2-4-14(17)8-10-18(22)21-16-12-13(6-9-15(16)20)7-11-19(23)24/h2-7,9,11-12H,8,10H2,1H3,(H,21,22)(H,23,24)/b11-7+
InChIKeyWKRJDUYGXZXXOP-YRNVUSSQSA-N
MW404.26 g/mol
LogP4.13
Rot. Bonds7

About (E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid

(E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid (PubChem CID 135304586) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is (E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid
PubChem CID135304586
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name(E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid
SMILESCOc1ccccc1CCC(=O)Nc1cc(/C=C/C(=O)O)ccc1Br
InChIInChI=1S/C19H18BrNO4/c1-25-17-5-3-2-4-14(17)8-10-18(22)21-16-12-13(6-9-15(16)20)7-11-19(23)24/h2-7,9,11-12H,8,10H2,1H3,(H,21,22)(H,23,24)/b11-7+
InChIKeyWKRJDUYGXZXXOP-YRNVUSSQSA-N
XLogP4.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,3-bis(2-methoxyphenyl)propanamide
CID 17394407
3-(2-methoxyphenyl)-N-phenylpropanamide
CID 7732837
3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
CID 77021721
N-(2-chloro-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)propanamide
CID 17461303
N-(2-benzylphenyl)-3-(2-methoxyphenyl)propanamide
CID 8023813
methyl 2-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 17360384
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-ethylphenyl)propanamide
CID 1406221
N-(2,3-dichlorophenyl)-3-(2-methoxyphenyl)propanamide
CID 26694107
N-(2,6-diethylphenyl)-3-(2-methoxyphenyl)propanamide
CID 51143891
N-(2-bromophenyl)-3-[(2-methoxyphenyl)methylamino]propanamide
CID 109022224
3-(2-methoxyphenyl)-N-sulfanylpropanamide
CID 134582208
2-[4-[3-(2-methoxyphenyl)propanoylamino]phenyl]acetic acid
CID 17362890

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid (CID 135304586) is (E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid is COc1ccccc1CCC(=O)Nc1cc(/C=C/C(=O)O)ccc1Br.
What is the InChIKey of (E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid?
The InChIKey is WKRJDUYGXZXXOP-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-25-17-5-3-2-4-14(17)8-10-18(22)21-16-12-13(6-9-15(16)20)7-11-19(23)24/h2-7,9,11-12H,8,10H2,1H3,(H,21,22)(H,23,24)/b11-7+.
What are the key properties of (E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid has a molecular weight of 404.26 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).