N-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide

C31H41NO5 — CID 59780422

IUPACN-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCc1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1
InChIInChI=1S/C31H41NO5/c1-3-4-21-32(2)29(35)14-12-10-8-6-5-7-9-11-13-27-30(23-15-17-24(33)18-16-23)31(36)26-20-19-25(34)22-28(26)37-27/h15-20,22,33-34H,3-14,21H2,1-2H3
InChIKeyFOGUWXFQHQMOFO-UHFFFAOYSA-N
MW507.67 g/mol
LogP7.18
Rot. Bonds15

About N-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide

N-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide (PubChem CID 59780422) has the molecular formula C31H41NO5 and a molecular weight of 507.67 g/mol. Its IUPAC name is N-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide.

Molecular Properties

Compound NameN-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide
PubChem CID59780422
Molecular FormulaC31H41NO5
Molecular Weight507.67 g/mol
Exact Mass507.30
IUPAC NameN-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCc1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1
InChIInChI=1S/C31H41NO5/c1-3-4-21-32(2)29(35)14-12-10-8-6-5-7-9-11-13-27-30(23-15-17-24(33)18-16-23)31(36)26-20-19-25(34)22-28(26)37-27/h15-20,22,33-34H,3-14,21H2,1-2H3
InChIKeyFOGUWXFQHQMOFO-UHFFFAOYSA-N
XLogP7.18
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 57.18
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 N-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide?
The IUPAC name of N-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide (CID 59780422) is N-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide.
What is the SMILES notation for N-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide?
The canonical SMILES for N-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide is CCCCN(C)C(=O)CCCCCCCCCCc1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1.
What is the InChIKey of N-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide?
The InChIKey is FOGUWXFQHQMOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO5/c1-3-4-21-32(2)29(35)14-12-10-8-6-5-7-9-11-13-27-30(23-15-17-24(33)18-16-23)31(36)26-20-19-25(34)22-28(26)37-27/h15-20,22,33-34H,3-14,21H2,1-2H3.
What are the key properties of N-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide?
N-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide has a molecular weight of 507.67 g/mol, XLogP of 7.18, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-2-yl]-N-methylundecanamide is sourced from PubChem (CID 59780422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).