(4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid

C21H26ClNO4 — CID 156722088

IUPAC(4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid
SMILESCC(C)CC(=O)NC(C)c1ccc(C(=O)O)cc1.OCc1ccc(Cl)cc1
InChIInChI=1S/C14H19NO3.C7H7ClO/c1-9(2)8-13(16)15-10(3)11-4-6-12(7-5-11)14(17)18;8-7-3-1-6(5-9)2-4-7/h4-7,9-10H,8H2,1-3H3,(H,15,16)(H,17,18);1-4,9H,5H2
InChIKeyTUEKMCLHYLPOGT-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.44
Rot. Bonds6

About (4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid

(4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid (PubChem CID 156722088) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is (4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name(4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid
PubChem CID156722088
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name(4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid
SMILESCC(C)CC(=O)NC(C)c1ccc(C(=O)O)cc1.OCc1ccc(Cl)cc1
InChIInChI=1S/C14H19NO3.C7H7ClO/c1-9(2)8-13(16)15-10(3)11-4-6-12(7-5-11)14(17)18;8-7-3-1-6(5-9)2-4-7/h4-7,9-10H,8H2,1-3H3,(H,15,16)(H,17,18);1-4,9H,5H2
InChIKeyTUEKMCLHYLPOGT-UHFFFAOYSA-N
XLogP4.44
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]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

2-(4-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751569
3-methyl-N-[(1R)-1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 51968699
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxybutanamide
CID 81354540
2-(4-chlorophenyl)-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 93236026
N-[1-(3,4-dimethylphenyl)ethyl]-3-methylbutanamide;[4-(trifluoromethyl)phenyl]methanol
CID 156722043
N-[1-(4-aminophenyl)ethyl]-2-(4-chlorophenyl)acetamide
CID 43297476
2-(4-bromophenyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751622
N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(ethylamino)butanamide
CID 81353743
N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide
CID 18072303
N-[2-(4-chlorophenyl)-1-phenylethyl]-3-methylbutanamide
CID 60548268
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 78778452

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid?
The IUPAC name of (4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid (CID 156722088) is (4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid.
What is the SMILES notation for (4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid?
The canonical SMILES for (4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid is CC(C)CC(=O)NC(C)c1ccc(C(=O)O)cc1.OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid?
The InChIKey is TUEKMCLHYLPOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.C7H7ClO/c1-9(2)8-13(16)15-10(3)11-4-6-12(7-5-11)14(17)18;8-7-3-1-6(5-9)2-4-7/h4-7,9-10H,8H2,1-3H3,(H,15,16)(H,17,18);1-4,9H,5H2.
What are the key properties of (4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid?
(4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid has a molecular weight of 391.90 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid is sourced from PubChem (CID 156722088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).