4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid

C26H26Cl2N2O3 — CID 143590078

IUPAC4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid
SMILESCc1cc(OC/C(Nc2c(Cl)cccc2Cl)=C(/N)C(C)C)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H26Cl2N2O3/c1-15(2)24(29)23(30-25-21(27)5-4-6-22(25)28)14-33-19-11-12-20(16(3)13-19)17-7-9-18(10-8-17)26(31)32/h4-13,15,30H,14,29H2,1-3H3,(H,31,32)/b24-23-
InChIKeyLXNCYOSOJNDXEB-VHXPQNKSSA-N
MW485.41 g/mol
LogP6.98
Rot. Bonds8

About 4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid

4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid (PubChem CID 143590078) has the molecular formula C26H26Cl2N2O3 and a molecular weight of 485.41 g/mol. Its IUPAC name is 4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid
PubChem CID143590078
Molecular FormulaC26H26Cl2N2O3
Molecular Weight485.41 g/mol
Exact Mass484.13
IUPAC Name4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid
SMILESCc1cc(OC/C(Nc2c(Cl)cccc2Cl)=C(/N)C(C)C)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H26Cl2N2O3/c1-15(2)24(29)23(30-25-21(27)5-4-6-22(25)28)14-33-19-11-12-20(16(3)13-19)17-7-9-18(10-8-17)26(31)32/h4-13,15,30H,14,29H2,1-3H3,(H,31,32)/b24-23-
InChIKeyLXNCYOSOJNDXEB-VHXPQNKSSA-N
XLogP6.98
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-chlorophenyl)-4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]benzamide
CID 995487
N-(2-chloro-4-{[(3,4-dimethylphenoxy)acetyl]amino}phenyl)benzamide
CID 1344285
2-[3-Chloro-4-[[5-[(3-fluorophenyl)methoxy]-2-methylbenzoyl]amino]phenyl]acetic acid
CID 24958318
2-[[2-Chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid
CID 54590864
2-[[2-Chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid
CID 54591972
2-[[2-Chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid
CID 54592048
Dhodh-IN-23
CID 70670132
4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid
CID 143590074
[2-(2,6-Dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate
CID 46816688
N-(2-chlorophenyl)-4-[(4-methylphenoxy)methyl]benzamide
CID 4351928
2-Chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid
CID 10277460
4-Chloro-3-[2-(4-isopropyl-3-methyl-phenoxy)-acetylamino]-benzoic acid
CID 10473774

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid?
The IUPAC name of 4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid (CID 143590078) is 4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid?
The canonical SMILES for 4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid is Cc1cc(OC/C(Nc2c(Cl)cccc2Cl)=C(/N)C(C)C)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid?
The InChIKey is LXNCYOSOJNDXEB-VHXPQNKSSA-N. The full InChI is InChI=1S/C26H26Cl2N2O3/c1-15(2)24(29)23(30-25-21(27)5-4-6-22(25)28)14-33-19-11-12-20(16(3)13-19)17-7-9-18(10-8-17)26(31)32/h4-13,15,30H,14,29H2,1-3H3,(H,31,32)/b24-23-.
What are the key properties of 4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid?
4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid has a molecular weight of 485.41 g/mol, XLogP of 6.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 143590078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).