(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid

C23H24BrNO4 — CID 58631656

IUPAC(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid
SMILESCC1CCCC(C(=O)N/C(=C\c2ccc(Oc3ccccc3Br)cc2)C(=O)O)C1
InChIInChI=1S/C23H24BrNO4/c1-15-5-4-6-17(13-15)22(26)25-20(23(27)28)14-16-9-11-18(12-10-16)29-21-8-3-2-7-19(21)24/h2-3,7-12,14-15,17H,4-6,13H2,1H3,(H,25,26)(H,27,28)/b20-14-
InChIKeyXJDQBQAIMQOFDE-ZHZULCJRSA-N
MW458.35 g/mol
LogP5.61
Rot. Bonds6

About (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid (PubChem CID 58631656) has the molecular formula C23H24BrNO4 and a molecular weight of 458.35 g/mol. Its IUPAC name is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid
PubChem CID58631656
Molecular FormulaC23H24BrNO4
Molecular Weight458.35 g/mol
Exact Mass457.09
IUPAC Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid
SMILESCC1CCCC(C(=O)N/C(=C\c2ccc(Oc3ccccc3Br)cc2)C(=O)O)C1
InChIInChI=1S/C23H24BrNO4/c1-15-5-4-6-17(13-15)22(26)25-20(23(27)28)14-16-9-11-18(12-10-16)29-21-8-3-2-7-19(21)24/h2-3,7-12,14-15,17H,4-6,13H2,1H3,(H,25,26)(H,27,28)/b20-14-
InChIKeyXJDQBQAIMQOFDE-ZHZULCJRSA-N
XLogP5.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.35
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid (CID 58631656) is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid is CC1CCCC(C(=O)N/C(=C\c2ccc(Oc3ccccc3Br)cc2)C(=O)O)C1.
What is the InChIKey of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid?
The InChIKey is XJDQBQAIMQOFDE-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H24BrNO4/c1-15-5-4-6-17(13-15)22(26)25-20(23(27)28)14-16-9-11-18(12-10-16)29-21-8-3-2-7-19(21)24/h2-3,7-12,14-15,17H,4-6,13H2,1H3,(H,25,26)(H,27,28)/b20-14-.
What are the key properties of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid?
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid has a molecular weight of 458.35 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-methylcyclohexanecarbonyl)amino]prop-2-enoic acid is sourced from PubChem (CID 58631656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).