4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol

C25H33ClO2 — CID 139480053

IUPAC4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol
SMILESC=C(O)CCc1ccc(OCC2=C(C3CC4CCC43CC)CCCC2)cc1Cl
InChIInChI=1S/C25H33ClO2/c1-3-25-13-12-20(25)14-23(25)22-7-5-4-6-19(22)16-28-21-11-10-18(24(26)15-21)9-8-17(2)27/h10-11,15,20,23,27H,2-9,12-14,16H2,1H3
InChIKeyJGWQZWRWSYPCFO-UHFFFAOYSA-N
MW400.99 g/mol
LogP7.42
Rot. Bonds8

About 4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol

4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol (PubChem CID 139480053) has the molecular formula C25H33ClO2 and a molecular weight of 400.99 g/mol. Its IUPAC name is 4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol.

Molecular Properties

Compound Name4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol
PubChem CID139480053
Molecular FormulaC25H33ClO2
Molecular Weight400.99 g/mol
Exact Mass400.22
IUPAC Name4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol
SMILESC=C(O)CCc1ccc(OCC2=C(C3CC4CCC43CC)CCCC2)cc1Cl
InChIInChI=1S/C25H33ClO2/c1-3-25-13-12-20(25)14-23(25)22-7-5-4-6-19(22)16-28-21-11-10-18(24(26)15-21)9-8-17(2)27/h10-11,15,20,23,27H,2-9,12-14,16H2,1H3
InChIKeyJGWQZWRWSYPCFO-UHFFFAOYSA-N
XLogP7.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.99
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
CID 139480430
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid
CID 139480051
3-[2-chloro-4-[[2-(4-fluorophenyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139480419
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
CID 139480413
3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid
CID 139480000
3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid
CID 153340320
3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid
CID 139479921
3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139480433
3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 139468182
3-[4-[(2-cyclopropylcyclopenten-1-yl)methoxy]-5-fluoro-2-methylphenyl]propanoic acid
CID 139480316
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
sodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate
CID 70629345

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol?
The IUPAC name of 4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol (CID 139480053) is 4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol.
What is the SMILES notation for 4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol?
The canonical SMILES for 4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol is C=C(O)CCc1ccc(OCC2=C(C3CC4CCC43CC)CCCC2)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol?
The InChIKey is JGWQZWRWSYPCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClO2/c1-3-25-13-12-20(25)14-23(25)22-7-5-4-6-19(22)16-28-21-11-10-18(24(26)15-21)9-8-17(2)27/h10-11,15,20,23,27H,2-9,12-14,16H2,1H3.
What are the key properties of 4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol?
4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol has a molecular weight of 400.99 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol is sourced from PubChem (CID 139480053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).