4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid

C18H16O4 — CID 82047567

IUPAC4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid
SMILESCCc1ccc2c(c1)OC(c1ccc(C(=O)O)cc1)CC2=O
InChIInChI=1S/C18H16O4/c1-2-11-3-8-14-15(19)10-16(22-17(14)9-11)12-4-6-13(7-5-12)18(20)21/h3-9,16H,2,10H2,1H3,(H,20,21)
InChIKeyNUQGXNYHIPTECL-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.65
Rot. Bonds3

About 4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid

4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid (PubChem CID 82047567) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid
PubChem CID82047567
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid
SMILESCCc1ccc2c(c1)OC(c1ccc(C(=O)O)cc1)CC2=O
InChIInChI=1S/C18H16O4/c1-2-11-3-8-14-15(19)10-16(22-17(14)9-11)12-4-6-13(7-5-12)18(20)21/h3-9,16H,2,10H2,1H3,(H,20,21)
InChIKeyNUQGXNYHIPTECL-UHFFFAOYSA-N
XLogP3.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]benzoic acid
CID 93179406
2-(4-ethylphenyl)-6-methyl-2,3-dihydrochromen-4-one
CID 114673641
4-oxo-2-phenyl-2,3-dihydrochromene-6-carboxylic acid
CID 5270553
methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate
CID 121301339
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;methoxymethane
CID 66777697
N-(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)acetamide
CID 19837990
7-ethyl-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 143737118
7-(dimethylamino)-2-phenyl-2,3-dihydrochromen-4-one
CID 13393781
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;2-phenyl-2,3-dihydrochromen-4-one
CID 68519073
3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
CID 82047637
5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid
CID 118672110
ethane;2-phenyl-2,3-dihydrochromen-4-one
CID 91018475

Frequently Asked Questions

What is the IUPAC name of 4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid?
The IUPAC name of 4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid (CID 82047567) is 4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid.
What is the SMILES notation for 4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid?
The canonical SMILES for 4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid is CCc1ccc2c(c1)OC(c1ccc(C(=O)O)cc1)CC2=O.
What is the InChIKey of 4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid?
The InChIKey is NUQGXNYHIPTECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-2-11-3-8-14-15(19)10-16(22-17(14)9-11)12-4-6-13(7-5-12)18(20)21/h3-9,16H,2,10H2,1H3,(H,20,21).
What are the key properties of 4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid?
4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid is sourced from PubChem (CID 82047567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).