2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one

C31H42O6 — CID 87241551

IUPAC2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)c(CCCCCCCCCCCCCO)c1
InChIInChI=1S/C31H42O6/c1-34-24-16-17-26(23(19-24)15-13-11-9-7-5-4-6-8-10-12-14-18-32)28-22-27(33)31-29(36-3)20-25(35-2)21-30(31)37-28/h16-17,19-22,32H,4-15,18H2,1-3H3
InChIKeyKJAUXOBRCCAPFA-UHFFFAOYSA-N
MW510.67 g/mol
LogP7.31
Rot. Bonds17

About 2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one

2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one (PubChem CID 87241551) has the molecular formula C31H42O6 and a molecular weight of 510.67 g/mol. Its IUPAC name is 2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one
PubChem CID87241551
Molecular FormulaC31H42O6
Molecular Weight510.67 g/mol
Exact Mass510.30
IUPAC Name2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)c(CCCCCCCCCCCCCO)c1
InChIInChI=1S/C31H42O6/c1-34-24-16-17-26(23(19-24)15-13-11-9-7-5-4-6-8-10-12-14-18-32)28-22-27(33)31-29(36-3)20-25(35-2)21-30(31)37-28/h16-17,19-22,32H,4-15,18H2,1-3H3
InChIKeyKJAUXOBRCCAPFA-UHFFFAOYSA-N
XLogP7.31
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one (CID 87241551) is 2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one is COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)c(CCCCCCCCCCCCCO)c1.
What is the InChIKey of 2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one?
The InChIKey is KJAUXOBRCCAPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O6/c1-34-24-16-17-26(23(19-24)15-13-11-9-7-5-4-6-8-10-12-14-18-32)28-22-27(33)31-29(36-3)20-25(35-2)21-30(31)37-28/h16-17,19-22,32H,4-15,18H2,1-3H3.
What are the key properties of 2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one?
2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one has a molecular weight of 510.67 g/mol, XLogP of 7.31, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 87241551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).