4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid

C18H16O4 — CID 139898972

IUPAC4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OC(CCc1ccccc1)CC2=O
InChIInChI=1S/C18H16O4/c19-16-11-13(10-9-12-5-2-1-3-6-12)22-17-14(16)7-4-8-15(17)18(20)21/h1-8,13H,9-11H2,(H,20,21)
InChIKeyHBFKMJALJHKCQY-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.35
Rot. Bonds4

About 4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid

4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid (PubChem CID 139898972) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid
PubChem CID139898972
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OC(CCc1ccccc1)CC2=O
InChIInChI=1S/C18H16O4/c19-16-11-13(10-9-12-5-2-1-3-6-12)22-17-14(16)7-4-8-15(17)18(20)21/h1-8,13H,9-11H2,(H,20,21)
InChIKeyHBFKMJALJHKCQY-UHFFFAOYSA-N
XLogP3.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid?
The IUPAC name of 4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid (CID 139898972) is 4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid.
What is the SMILES notation for 4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid?
The canonical SMILES for 4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid is O=C(O)c1cccc2c1OC(CCc1ccccc1)CC2=O.
What is the InChIKey of 4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid?
The InChIKey is HBFKMJALJHKCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c19-16-11-13(10-9-12-5-2-1-3-6-12)22-17-14(16)7-4-8-15(17)18(20)21/h1-8,13H,9-11H2,(H,20,21).
What are the key properties of 4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid?
4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid is sourced from PubChem (CID 139898972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).