2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid

C18H14O4 — CID 101228939

IUPAC2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid
SMILESO=C(O)c1c(CCc2ccccc2)c2ccccc2oc1=O
InChIInChI=1S/C18H14O4/c19-17(20)16-14(11-10-12-6-2-1-3-7-12)13-8-4-5-9-15(13)22-18(16)21/h1-9H,10-11H2,(H,19,20)
InChIKeyBKUTWFJIGIBTBZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.28
Rot. Bonds4

About 2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid

2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid (PubChem CID 101228939) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid
PubChem CID101228939
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid
SMILESO=C(O)c1c(CCc2ccccc2)c2ccccc2oc1=O
InChIInChI=1S/C18H14O4/c19-17(20)16-14(11-10-12-6-2-1-3-7-12)13-8-4-5-9-15(13)22-18(16)21/h1-9H,10-11H2,(H,19,20)
InChIKeyBKUTWFJIGIBTBZ-UHFFFAOYSA-N
XLogP3.28
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-4-benzylchromen-2-one
CID 100994271
CID 172712410
CID 172712410
methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate
CID 102039955
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
6-oxobenzo[c]chromene-7-carboxylic acid
CID 14083219
4-(methoxymethyl)-2-oxochromene-3-carboxamide
CID 173091593
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
2-phenylmethoxy-1-benzofuran-3-carboxylic acid
CID 175937042
3-(1,3-diphenylpropyl)-4-hydroxychromen-2-one
CID 54711496
3,4-diethylchromen-2-one
CID 11680028
2-amino-1-benzofuran-3-carboxylic acid
CID 83449008

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid?
The IUPAC name of 2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid (CID 101228939) is 2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid?
The canonical SMILES for 2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid is O=C(O)c1c(CCc2ccccc2)c2ccccc2oc1=O.
What is the InChIKey of 2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid?
The InChIKey is BKUTWFJIGIBTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c19-17(20)16-14(11-10-12-6-2-1-3-7-12)13-8-4-5-9-15(13)22-18(16)21/h1-9H,10-11H2,(H,19,20).
What are the key properties of 2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid?
2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 101228939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).