4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid

C15H18BrNO4 — CID 43240370

IUPAC4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C15H18BrNO4/c1-17(9-3-4-15(19)20)14(18)8-5-11-10-12(16)6-7-13(11)21-2/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)/b8-5+
InChIKeyPJGGUONLAHXCRB-VMPITWQZSA-N
MW356.22 g/mol
LogP2.79
Rot. Bonds7

About 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid

4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid (PubChem CID 43240370) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid
PubChem CID43240370
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C15H18BrNO4/c1-17(9-3-4-15(19)20)14(18)8-5-11-10-12(16)6-7-13(11)21-2/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)/b8-5+
InChIKeyPJGGUONLAHXCRB-VMPITWQZSA-N
XLogP2.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.79
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

4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 2531167
4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 81360925
(E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 38737797
6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60954211
(E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 51238328
4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid
CID 43092375
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 26678370
2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid
CID 79468601
3-(5-bromo-2-methoxyphenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 3616856
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid (CID 43240370) is 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid is COc1ccc(Br)cc1/C=C/C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid?
The InChIKey is PJGGUONLAHXCRB-VMPITWQZSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-17(9-3-4-15(19)20)14(18)8-5-11-10-12(16)6-7-13(11)21-2/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)/b8-5+.
What are the key properties of 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid?
4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid has a molecular weight of 356.22 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid is sourced from PubChem (CID 43240370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).