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'}

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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).