3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid

C14H16ClNO5 — CID 154845536

IUPAC3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCCOC2CCOC2)c(Cl)c1
InChIInChI=1S/C14H16ClNO5/c15-12-7-9(14(18)19)1-2-11(12)13(17)16-4-6-21-10-3-5-20-8-10/h1-2,7,10H,3-6,8H2,(H,16,17)(H,18,19)
InChIKeyKSHRQNAMMIFYIS-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.57
Rot. Bonds6

About 3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid

3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid (PubChem CID 154845536) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid
PubChem CID154845536
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Name3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCCOC2CCOC2)c(Cl)c1
InChIInChI=1S/C14H16ClNO5/c15-12-7-9(14(18)19)1-2-11(12)13(17)16-4-6-21-10-3-5-20-8-10/h1-2,7,10H,3-6,8H2,(H,16,17)(H,18,19)
InChIKeyKSHRQNAMMIFYIS-UHFFFAOYSA-N
XLogP1.57
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]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

4-(hydroxymethyl)-N-[rac-(3S,4R)-4-methoxytetrahydrofuran-3-yl]benzamide
CID 122568690
3-Fluoro-4-[1-(oxolan-3-yloxy)propan-2-ylcarbamoyl]benzoic acid
CID 120391451
4-(2-Cyclopentyloxyethylcarbamoyl)-3-fluorobenzoic acid
CID 120391515
3-Fluoro-4-[3-(oxolan-3-yloxy)propylcarbamoyl]benzoic acid
CID 120391604
3-Chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid
CID 146143264
3-Chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid
CID 154846426
methyl p-[N-(R)-2-(o-chlorophenyl)-2-methoxyethylcarbamoyl]benzoate
CID 99592855
4-(((tert-Butoxycarbonyl)amino)methyl)-3-chlorobenzoic acid
CID 22027774
4-(1-Acetamidoethyl)-3-chlorobenzoic acid
CID 22120572
(2-Chloro-4-methoxycarbonylphenyl)methyl-(2-methoxyethyl)carbamic acid
CID 23030580
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]benzoic acid
CID 25134379
3-Chloro-4-[[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 57986728

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid (CID 154845536) is 3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)NCCOC2CCOC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid?
The InChIKey is KSHRQNAMMIFYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5/c15-12-7-9(14(18)19)1-2-11(12)13(17)16-4-6-21-10-3-5-20-8-10/h1-2,7,10H,3-6,8H2,(H,16,17)(H,18,19).
What are the key properties of 3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid?
3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid has a molecular weight of 313.74 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(oxolan-3-yloxy)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 154845536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).