3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid

C15H14ClNO4 — CID 136928630

IUPAC3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3c(c(Cl)c2O)CCCCC3)no1
InChIInChI=1S/C15H14ClNO4/c16-13-9-5-3-1-2-4-8(9)6-10(14(13)18)11-7-12(15(19)20)21-17-11/h6-7,18H,1-5H2,(H,19,20)
InChIKeyPUSKUIDPBQLXKA-UHFFFAOYSA-N
MW307.73 g/mol
LogP3.67
Rot. Bonds2

About 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid

3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 136928630) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID136928630
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3c(c(Cl)c2O)CCCCC3)no1
InChIInChI=1S/C15H14ClNO4/c16-13-9-5-3-1-2-4-8(9)6-10(14(13)18)11-7-12(15(19)20)21-17-11/h6-7,18H,1-5H2,(H,19,20)
InChIKeyPUSKUIDPBQLXKA-UHFFFAOYSA-N
XLogP3.67
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic 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 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid (CID 136928630) is 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2cc3c(c(Cl)c2O)CCCCC3)no1.
What is the InChIKey of 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is PUSKUIDPBQLXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c16-13-9-5-3-1-2-4-8(9)6-10(14(13)18)11-7-12(15(19)20)21-17-11/h6-7,18H,1-5H2,(H,19,20).
What are the key properties of 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid?
3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 307.73 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 136928630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).