3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid

C18H12O6 — CID 51041744

IUPAC3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid
SMILESO=C(O)c1ccccc1Cc1oc(=O)c2ccccc2c1C(=O)O
InChIInChI=1S/C18H12O6/c19-16(20)11-6-2-1-5-10(11)9-14-15(17(21)22)12-7-3-4-8-13(12)18(23)24-14/h1-8H,9H2,(H,19,20)(H,21,22)
InChIKeyGYSBQGNSNKUVQZ-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.78
Rot. Bonds4

About 3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid

3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid (PubChem CID 51041744) has the molecular formula C18H12O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is 3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid
PubChem CID51041744
Molecular FormulaC18H12O6
Molecular Weight324.29 g/mol
Exact Mass324.06
IUPAC Name3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid
SMILESO=C(O)c1ccccc1Cc1oc(=O)c2ccccc2c1C(=O)O
InChIInChI=1S/C18H12O6/c19-16(20)11-6-2-1-5-10(11)9-14-15(17(21)22)12-7-3-4-8-13(12)18(23)24-14/h1-8H,9H2,(H,19,20)(H,21,22)
InChIKeyGYSBQGNSNKUVQZ-UHFFFAOYSA-N
XLogP2.78
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-1-oxoisochromene-4-carboxylic acid
CID 19778205
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid
CID 13128307
dimethyl 1-oxoisochromene-3,4-dicarboxylate
CID 642350
6-oxobenzo[c]chromene-3-carboxylic acid
CID 20530939
2-ethylbenzoic acid;tungsten
CID 23518478
2-[(5-tert-butylfuran-2-yl)methyl]benzoic acid
CID 102406633
2-(2-carboxyphenyl)benzoic acid;1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid
CID 69439189
2-(cyclopent-3-en-1-ylmethyl)benzoic acid
CID 67599835
2-[(2,6-dimethylphenyl)methyl]benzoic acid
CID 158215525
2-[[4-(aminomethyl)phenyl]methyl]benzoic acid
CID 19794414
2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide
CID 45125616

Frequently Asked Questions

What is the IUPAC name of 3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid?
The IUPAC name of 3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid (CID 51041744) is 3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid.
What is the SMILES notation for 3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid?
The canonical SMILES for 3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid is O=C(O)c1ccccc1Cc1oc(=O)c2ccccc2c1C(=O)O.
What is the InChIKey of 3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid?
The InChIKey is GYSBQGNSNKUVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O6/c19-16(20)11-6-2-1-5-10(11)9-14-15(17(21)22)12-7-3-4-8-13(12)18(23)24-14/h1-8H,9H2,(H,19,20)(H,21,22).
What are the key properties of 3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid?
3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid has a molecular weight of 324.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid is sourced from PubChem (CID 51041744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).