(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid

C14H16BrNO4 — CID 120692805

IUPAC(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(Br)cc1OC)C(=O)O
InChIInChI=1S/C14H16BrNO4/c1-3-4-5-11(14(18)19)16-13(17)10-7-6-9(15)8-12(10)20-2/h3-4,6-8,11H,5H2,1-2H3,(H,16,17)(H,18,19)/b4-3+
InChIKeyABDMURITWALJKL-ONEGZZNKSA-N
MW342.19 g/mol
LogP2.61
Rot. Bonds6

About (E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid

(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid (PubChem CID 120692805) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is (E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
PubChem CID120692805
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(Br)cc1OC)C(=O)O
InChIInChI=1S/C14H16BrNO4/c1-3-4-5-11(14(18)19)16-13(17)10-7-6-9(15)8-12(10)20-2/h3-4,6-8,11H,5H2,1-2H3,(H,16,17)(H,18,19)/b4-3+
InChIKeyABDMURITWALJKL-ONEGZZNKSA-N
XLogP2.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 113295962
4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 115368589
2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115368583
(E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid
CID 120694213
(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
CID 120694126
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2-methoxybenzamide
CID 115369589
(E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid
CID 120693306
4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide
CID 115631363
(E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid
CID 120692528
2-[(4-amino-2-methoxybenzoyl)amino]pent-4-enoic acid
CID 107207977
4-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methoxybenzamide
CID 114155070

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid (CID 120692805) is (E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccc(Br)cc1OC)C(=O)O.
What is the InChIKey of (E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid?
The InChIKey is ABDMURITWALJKL-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-3-4-5-11(14(18)19)16-13(17)10-7-6-9(15)8-12(10)20-2/h3-4,6-8,11H,5H2,1-2H3,(H,16,17)(H,18,19)/b4-3+.
What are the key properties of (E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid?
(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid has a molecular weight of 342.19 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120692805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).