(E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol

C35H38O6 — CID 129079943

IUPAC(E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol
SMILESCC1=C(c2cccc(OC3CCCCO3)c2)C(c2ccc(/C=C/CO)cc2)Oc2ccc(OC3CCCCO3)cc21
InChIInChI=1S/C35H38O6/c1-24-30-23-29(40-33-12-3-5-21-38-33)17-18-31(30)41-35(26-15-13-25(14-16-26)8-7-19-36)34(24)27-9-6-10-28(22-27)39-32-11-2-4-20-37-32/h6-10,13-18,22-23,32-33,35-36H,2-5,11-12,19-21H2,1H3/b8-7+
InChIKeyXXAZSMROGMXGOP-BQYQJAHWSA-N
MW554.68 g/mol
LogP7.57
Rot. Bonds8

About (E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol

(E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol (PubChem CID 129079943) has the molecular formula C35H38O6 and a molecular weight of 554.68 g/mol. Its IUPAC name is (E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol
PubChem CID129079943
Molecular FormulaC35H38O6
Molecular Weight554.68 g/mol
Exact Mass554.27
IUPAC Name(E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol
SMILESCC1=C(c2cccc(OC3CCCCO3)c2)C(c2ccc(/C=C/CO)cc2)Oc2ccc(OC3CCCCO3)cc21
InChIInChI=1S/C35H38O6/c1-24-30-23-29(40-33-12-3-5-21-38-33)17-18-31(30)41-35(26-15-13-25(14-16-26)8-7-19-36)34(24)27-9-6-10-28(22-27)39-32-11-2-4-20-37-32/h6-10,13-18,22-23,32-33,35-36H,2-5,11-12,19-21H2,1H3/b8-7+
InChIKeyXXAZSMROGMXGOP-BQYQJAHWSA-N
XLogP7.57
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole
CID 89497644
4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene
CID 177266119
N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine
CID 145193208
(2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol
CID 125486916
3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol
CID 129079956
trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane
CID 89497128
3-[4-[4-methyl-3-[1-methyl-5-(oxan-2-yloxy)cyclohexa-2,4-dien-1-yl]-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenyl]prop-2-yn-1-ol
CID 166987837
2-[4-[2-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 123449703
3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol
CID 163204556
1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine
CID 121409917
3-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(2-hydroxyethyl)-4-methyl-2H-chromen-3-yl]benzoic acid
CID 145102532
3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol
CID 54766328

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol (CID 129079943) is (E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol is CC1=C(c2cccc(OC3CCCCO3)c2)C(c2ccc(/C=C/CO)cc2)Oc2ccc(OC3CCCCO3)cc21.
What is the InChIKey of (E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol?
The InChIKey is XXAZSMROGMXGOP-BQYQJAHWSA-N. The full InChI is InChI=1S/C35H38O6/c1-24-30-23-29(40-33-12-3-5-21-38-33)17-18-31(30)41-35(26-15-13-25(14-16-26)8-7-19-36)34(24)27-9-6-10-28(22-27)39-32-11-2-4-20-37-32/h6-10,13-18,22-23,32-33,35-36H,2-5,11-12,19-21H2,1H3/b8-7+.
What are the key properties of (E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol?
(E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol has a molecular weight of 554.68 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol is sourced from PubChem (CID 129079943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).