1-oxo-3-phenylisochromene-6-carboxylic acid

C16H10O4 — CID 17015150

IUPAC1-oxo-3-phenylisochromene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)oc(-c3ccccc3)cc2c1
InChIInChI=1S/C16H10O4/c17-15(18)11-6-7-13-12(8-11)9-14(20-16(13)19)10-4-2-1-3-5-10/h1-9H,(H,17,18)
InChIKeyFDPYIXRBZXRLEK-UHFFFAOYSA-N
MW266.25 g/mol
LogP3.16
Rot. Bonds2

About 1-oxo-3-phenylisochromene-6-carboxylic acid

1-oxo-3-phenylisochromene-6-carboxylic acid (PubChem CID 17015150) has the molecular formula C16H10O4 and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-oxo-3-phenylisochromene-6-carboxylic acid.

Molecular Properties

Compound Name1-oxo-3-phenylisochromene-6-carboxylic acid
PubChem CID17015150
Molecular FormulaC16H10O4
Molecular Weight266.25 g/mol
Exact Mass266.06
IUPAC Name1-oxo-3-phenylisochromene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)oc(-c3ccccc3)cc2c1
InChIInChI=1S/C16H10O4/c17-15(18)11-6-7-13-12(8-11)9-14(20-16(13)19)10-4-2-1-3-5-10/h1-9H,(H,17,18)
InChIKeyFDPYIXRBZXRLEK-UHFFFAOYSA-N
XLogP3.16
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-phenylisochromene-6-carboxylic acid?
The IUPAC name of 1-oxo-3-phenylisochromene-6-carboxylic acid (CID 17015150) is 1-oxo-3-phenylisochromene-6-carboxylic acid.
What is the SMILES notation for 1-oxo-3-phenylisochromene-6-carboxylic acid?
The canonical SMILES for 1-oxo-3-phenylisochromene-6-carboxylic acid is O=C(O)c1ccc2c(=O)oc(-c3ccccc3)cc2c1.
What is the InChIKey of 1-oxo-3-phenylisochromene-6-carboxylic acid?
The InChIKey is FDPYIXRBZXRLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4/c17-15(18)11-6-7-13-12(8-11)9-14(20-16(13)19)10-4-2-1-3-5-10/h1-9H,(H,17,18).
What are the key properties of 1-oxo-3-phenylisochromene-6-carboxylic acid?
1-oxo-3-phenylisochromene-6-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-phenylisochromene-6-carboxylic acid is sourced from PubChem (CID 17015150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).