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

C36H40O6 — CID 166987837

IUPAC3-[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
SMILESCC1=C(C2(C)C=CC=C(OC3CCCCO3)C2)C(c2ccc(C#CCO)cc2)Oc2ccc(OC3CCCCO3)cc21
InChIInChI=1S/C36H40O6/c1-25-30-23-28(40-32-11-3-5-21-38-32)17-18-31(30)42-35(27-15-13-26(14-16-27)9-8-20-37)34(25)36(2)19-7-10-29(24-36)41-33-12-4-6-22-39-33/h7,10,13-19,23,32-33,35,37H,3-6,11-12,20-22,24H2,1-2H3
InChIKeyIPEVZOLOTVQOOK-UHFFFAOYSA-N
MW568.71 g/mol
LogP7.24
Rot. Bonds6

About 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

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 (PubChem CID 166987837) has the molecular formula C36H40O6 and a molecular weight of 568.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID166987837
Molecular FormulaC36H40O6
Molecular Weight568.71 g/mol
Exact Mass568.28
IUPAC Name3-[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
SMILESCC1=C(C2(C)C=CC=C(OC3CCCCO3)C2)C(c2ccc(C#CCO)cc2)Oc2ccc(OC3CCCCO3)cc21
InChIInChI=1S/C36H40O6/c1-25-30-23-28(40-32-11-3-5-21-38-32)17-18-31(30)42-35(27-15-13-26(14-16-27)9-8-20-37)34(25)36(2)19-7-10-29(24-36)41-33-12-4-6-22-39-33/h7,10,13-19,23,32-33,35,37H,3-6,11-12,20-22,24H2,1-2H3
InChIKeyIPEVZOLOTVQOOK-UHFFFAOYSA-N
XLogP7.24
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol
CID 125486916
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
4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene
CID 177266119
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
9-methyl-2,7-bis(oxan-2-yloxy)fluoren-9-ol
CID 154680130
N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine
CID 145193208
2-(3,4-dimethylphenoxy)oxane
CID 10987441
2-[[9-ethynyl-7-(oxan-2-yloxy)-9H-fluoren-2-yl]oxy]oxane
CID 59600964
6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate
CID 19883149
3-(2-hydroxyethyl)-1,3-dimethyl-5-(oxan-2-yloxy)indol-2-one
CID 11781702
2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide
CID 10794657

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C2(C)C=CC=C(OC3CCCCO3)C2)C(c2ccc(C#CCO)cc2)Oc2ccc(OC3CCCCO3)cc21.
What is the InChIKey of 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?
The InChIKey is IPEVZOLOTVQOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O6/c1-25-30-23-28(40-32-11-3-5-21-38-32)17-18-31(30)42-35(27-15-13-26(14-16-27)9-8-20-37)34(25)36(2)19-7-10-29(24-36)41-33-12-4-6-22-39-33/h7,10,13-19,23,32-33,35,37H,3-6,11-12,20-22,24H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 568.71 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166987837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).