1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid

C16H12O4 — CID 2999787

IUPAC1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C16H12O4/c17-15(18)11-6-7-13-12(8-11)9-14(20-16(13)19)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,17,18)
InChIKeyAFKBLZJLXZXBDM-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.84
Rot. Bonds2

About 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid

1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid (PubChem CID 2999787) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid.

Molecular Properties

Compound Name1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid
PubChem CID2999787
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C16H12O4/c17-15(18)11-6-7-13-12(8-11)9-14(20-16(13)19)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,17,18)
InChIKeyAFKBLZJLXZXBDM-UHFFFAOYSA-N
XLogP2.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid?
The IUPAC name of 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid (CID 2999787) is 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid.
What is the SMILES notation for 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid?
The canonical SMILES for 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid is O=C(O)c1ccc2c(c1)CC(c1ccccc1)OC2=O.
What is the InChIKey of 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid?
The InChIKey is AFKBLZJLXZXBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c17-15(18)11-6-7-13-12(8-11)9-14(20-16(13)19)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,17,18).
What are the key properties of 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid?
1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylic acid is sourced from PubChem (CID 2999787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).