5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid

C21H22O6 — CID 118672110

IUPAC5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid
SMILESCOc1ccc(C2CC(=O)c3ccc(CCCCC(=O)O)cc3O2)cc1O
InChIInChI=1S/C21H22O6/c1-26-18-9-7-14(11-17(18)23)19-12-16(22)15-8-6-13(10-20(15)27-19)4-2-3-5-21(24)25/h6-11,19,23H,2-5,12H2,1H3,(H,24,25)
InChIKeyFHIZAITZABIDIO-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.90
Rot. Bonds7

About 5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid

5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid (PubChem CID 118672110) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is 5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid
PubChem CID118672110
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid
SMILESCOc1ccc(C2CC(=O)c3ccc(CCCCC(=O)O)cc3O2)cc1O
InChIInChI=1S/C21H22O6/c1-26-18-9-7-14(11-17(18)23)19-12-16(22)15-8-6-13(10-20(15)27-19)4-2-3-5-21(24)25/h6-11,19,23H,2-5,12H2,1H3,(H,24,25)
InChIKeyFHIZAITZABIDIO-UHFFFAOYSA-N
XLogP3.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid?
The IUPAC name of 5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid (CID 118672110) is 5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid.
What is the SMILES notation for 5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid?
The canonical SMILES for 5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid is COc1ccc(C2CC(=O)c3ccc(CCCCC(=O)O)cc3O2)cc1O.
What is the InChIKey of 5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid?
The InChIKey is FHIZAITZABIDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-26-18-9-7-14(11-17(18)23)19-12-16(22)15-8-6-13(10-20(15)27-19)4-2-3-5-21(24)25/h6-11,19,23H,2-5,12H2,1H3,(H,24,25).
What are the key properties of 5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid?
5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid has a molecular weight of 370.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid is sourced from PubChem (CID 118672110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).