2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol

C30H33NO4 — CID 54765858

IUPAC2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCCCCC3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C30H33NO4/c1-21-27-20-25(33)11-14-28(27)35-30(29(21)23-7-6-8-24(32)19-23)22-9-12-26(13-10-22)34-18-17-31-15-4-2-3-5-16-31/h6-14,19-20,30,32-33H,2-5,15-18H2,1H3
InChIKeyHMKIDPBXOANVOR-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.42
Rot. Bonds6

About 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol

2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 54765858) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
PubChem CID54765858
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Name2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCCCCC3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C30H33NO4/c1-21-27-20-25(33)11-14-28(27)35-30(29(21)23-7-6-8-24(32)19-23)22-9-12-26(13-10-22)34-18-17-31-15-4-2-3-5-16-31/h6-14,19-20,30,32-33H,2-5,15-18H2,1H3
InChIKeyHMKIDPBXOANVOR-UHFFFAOYSA-N
XLogP6.42
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The IUPAC name of 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (CID 54765858) is 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCCCCC3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The InChIKey is HMKIDPBXOANVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4/c1-21-27-20-25(33)11-14-28(27)35-30(29(21)23-7-6-8-24(32)19-23)22-9-12-26(13-10-22)34-18-17-31-15-4-2-3-5-16-31/h6-14,19-20,30,32-33H,2-5,15-18H2,1H3.
What are the key properties of 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 471.60 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 54765858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).