3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid

C12H10O5 — CID 18961636

IUPAC3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid
SMILESO=C(O)CCc1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C12H10O5/c13-9-3-1-7-5-8(2-4-11(14)15)12(16)17-10(7)6-9/h1,3,5-6,13H,2,4H2,(H,14,15)
InChIKeyFBXYNMKDABFEMQ-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.52
Rot. Bonds3

About 3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid

3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid (PubChem CID 18961636) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid
PubChem CID18961636
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid
SMILESO=C(O)CCc1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C12H10O5/c13-9-3-1-7-5-8(2-4-11(14)15)12(16)17-10(7)6-9/h1,3,5-6,13H,2,4H2,(H,14,15)
InChIKeyFBXYNMKDABFEMQ-UHFFFAOYSA-N
XLogP1.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(7-hydroxy-2-oxochromen-3-yl)acetic acid
CID 22167456
18-(7-hydroxy-2-oxochromen-3-yl)octadeca-6,9,12-trienoic acid
CID 90738119
2-(7-hydroxy-2-oxochromen-3-yl)ethanesulfonic acid
CID 141419601
3-(2-bromoacetyl)-7-hydroxychromen-2-one
CID 6157272
3-(5-chloro-2-oxochromen-3-yl)propanoic acid
CID 91622535
7-hydroxy-3-(7-hydroxy-2-oxochromen-3-yl)sulfonylchromen-2-one
CID 11703726
3-amino-7-hydroxychromen-2-one;ethane
CID 145140351
5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
CID 174692829
benzyl 7-hydroxy-2-oxochromene-3-carboxylate
CID 101425420
3-[4-hydroxy-2-(trifluoromethyl)phenyl]propanoic acid
CID 84697357
2-(7-oxofuro[3,2-g]chromen-6-yl)acetic acid
CID 86137784
bis(6-hydroxy-1-benzofuran-2-yl)methanone
CID 13393486

Frequently Asked Questions

What is the IUPAC name of 3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid?
The IUPAC name of 3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid (CID 18961636) is 3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid.
What is the SMILES notation for 3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid?
The canonical SMILES for 3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid is O=C(O)CCc1cc2ccc(O)cc2oc1=O.
What is the InChIKey of 3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid?
The InChIKey is FBXYNMKDABFEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c13-9-3-1-7-5-8(2-4-11(14)15)12(16)17-10(7)6-9/h1,3,5-6,13H,2,4H2,(H,14,15).
What are the key properties of 3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid?
3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid has a molecular weight of 234.21 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid is sourced from PubChem (CID 18961636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).