2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol

C31H45NO3 — CID 15229305

IUPAC2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol
SMILESCCCCN(C)CCCCCCCCCCCC1Oc2cc(O)ccc2C=C1c1ccc(O)cc1
InChIInChI=1S/C31H45NO3/c1-3-4-21-32(2)22-13-11-9-7-5-6-8-10-12-14-30-29(25-15-18-27(33)19-16-25)23-26-17-20-28(34)24-31(26)35-30/h15-20,23-24,30,33-34H,3-14,21-22H2,1-2H3
InChIKeySQYVQYCRTNCUCK-UHFFFAOYSA-N
MW479.71 g/mol
LogP8.03
Rot. Bonds16

About 2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol

2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol (PubChem CID 15229305) has the molecular formula C31H45NO3 and a molecular weight of 479.71 g/mol. Its IUPAC name is 2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol.

Molecular Properties

Compound Name2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol
PubChem CID15229305
Molecular FormulaC31H45NO3
Molecular Weight479.71 g/mol
Exact Mass479.34
IUPAC Name2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol
SMILESCCCCN(C)CCCCCCCCCCCC1Oc2cc(O)ccc2C=C1c1ccc(O)cc1
InChIInChI=1S/C31H45NO3/c1-3-4-21-32(2)22-13-11-9-7-5-6-8-10-12-14-30-29(25-15-18-27(33)19-16-25)23-26-17-20-28(34)24-31(26)35-30/h15-20,23-24,30,33-34H,3-14,21-22H2,1-2H3
InChIKeySQYVQYCRTNCUCK-UHFFFAOYSA-N
XLogP8.03
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol?
The IUPAC name of 2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol (CID 15229305) is 2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol.
What is the SMILES notation for 2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol?
The canonical SMILES for 2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol is CCCCN(C)CCCCCCCCCCCC1Oc2cc(O)ccc2C=C1c1ccc(O)cc1.
What is the InChIKey of 2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol?
The InChIKey is SQYVQYCRTNCUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO3/c1-3-4-21-32(2)22-13-11-9-7-5-6-8-10-12-14-30-29(25-15-18-27(33)19-16-25)23-26-17-20-28(34)24-31(26)35-30/h15-20,23-24,30,33-34H,3-14,21-22H2,1-2H3.
What are the key properties of 2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol?
2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol has a molecular weight of 479.71 g/mol, XLogP of 8.03, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[butyl(methyl)amino]undecyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol is sourced from PubChem (CID 15229305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).