1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol

C22H30O2 — CID 167034985

IUPAC1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(CC2C=CC(CCC3CC3)=CC2)cc1
InChIInChI=1S/C22H30O2/c1-2-21(23)16-24-22-13-11-20(12-14-22)15-19-9-7-18(8-10-19)6-5-17-3-4-17/h7-9,11-14,17,19,21,23H,2-6,10,15-16H2,1H3
InChIKeyIVOSCWJMJHGMKW-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.07
Rot. Bonds9

About 1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol

1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol (PubChem CID 167034985) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol
PubChem CID167034985
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(CC2C=CC(CCC3CC3)=CC2)cc1
InChIInChI=1S/C22H30O2/c1-2-21(23)16-24-22-13-11-20(12-14-22)15-19-9-7-18(8-10-19)6-5-17-3-4-17/h7-9,11-14,17,19,21,23H,2-6,10,15-16H2,1H3
InChIKeyIVOSCWJMJHGMKW-UHFFFAOYSA-N
XLogP5.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol with MolForge

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Related Compounds

1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 59871731
1-cyclopentyl-3-(4-ethylphenoxy)propan-2-ol
CID 103160577
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane
CID 143919870
1-[2-(4-ethylcyclohexyl)ethyl]-4-[3-(4-ethylcyclohexyl)propoxy]benzene
CID 19739072
1-(4-aminophenoxy)-3-(2-cyclopropylethoxy)propan-2-ol
CID 114157270
1-[4-(1-hydroxypropyl)phenoxy]butan-2-ol
CID 60887102
4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol
CID 167828364
1-(dimethylamino)-3-[4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
CID 45194442
(2S)-1-(4-methylpiperidin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 753615
1-propoxy-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 15641416

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol?
The IUPAC name of 1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol (CID 167034985) is 1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol.
What is the SMILES notation for 1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol?
The canonical SMILES for 1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol is CCC(O)COc1ccc(CC2C=CC(CCC3CC3)=CC2)cc1.
What is the InChIKey of 1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol?
The InChIKey is IVOSCWJMJHGMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-2-21(23)16-24-22-13-11-20(12-14-22)15-19-9-7-18(8-10-19)6-5-17-3-4-17/h7-9,11-14,17,19,21,23H,2-6,10,15-16H2,1H3.
What are the key properties of 1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol?
1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol has a molecular weight of 326.48 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-cyclopropylethyl)cyclohexa-2,4-dien-1-yl]methyl]phenoxy]butan-2-ol is sourced from PubChem (CID 167034985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).