3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate

C37H50O4 — CID 134193880

IUPAC3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1cc(C2=CCC(C3CCC(CCCCC)CC3)CC2)ccc1-c1ccc(OCCO)cc1
InChIInChI=1S/C37H50O4/c1-3-5-6-8-28-10-12-29(13-11-28)30-14-16-31(17-15-30)33-20-23-36(32-18-21-35(22-19-32)40-26-24-38)34(27-33)9-7-25-41-37(39)4-2/h4,16,18-23,27-30,38H,2-3,5-15,17,24-26H2,1H3
InChIKeyHBABAGDFQNCLOI-UHFFFAOYSA-N
MW558.80 g/mol
LogP8.96
Rot. Bonds15

About 3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate

3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate (PubChem CID 134193880) has the molecular formula C37H50O4 and a molecular weight of 558.80 g/mol. Its IUPAC name is 3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate
PubChem CID134193880
Molecular FormulaC37H50O4
Molecular Weight558.80 g/mol
Exact Mass558.37
IUPAC Name3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1cc(C2=CCC(C3CCC(CCCCC)CC3)CC2)ccc1-c1ccc(OCCO)cc1
InChIInChI=1S/C37H50O4/c1-3-5-6-8-28-10-12-29(13-11-28)30-14-16-31(17-15-30)33-20-23-36(32-18-21-35(22-19-32)40-26-24-38)34(27-33)9-7-25-41-37(39)4-2/h4,16,18-23,27-30,38H,2-3,5-15,17,24-26H2,1H3
InChIKeyHBABAGDFQNCLOI-UHFFFAOYSA-N
XLogP8.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate with MolForge

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Related Compounds

N-methyl-N-[2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenoxy]ethyl]prop-2-enamide
CID 134244941
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134246660
2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67738928
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526949
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hexylbenzene
CID 67738933
1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738918
1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738932
2-fluoro-1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 70498877
1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988235
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
CID 67738967

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate?
The IUPAC name of 3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate (CID 134193880) is 3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate.
What is the SMILES notation for 3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate?
The canonical SMILES for 3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate is C=CC(=O)OCCCc1cc(C2=CCC(C3CCC(CCCCC)CC3)CC2)ccc1-c1ccc(OCCO)cc1.
What is the InChIKey of 3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate?
The InChIKey is HBABAGDFQNCLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O4/c1-3-5-6-8-28-10-12-29(13-11-28)30-14-16-31(17-15-30)33-20-23-36(32-18-21-35(22-19-32)40-26-24-38)34(27-33)9-7-25-41-37(39)4-2/h4,16,18-23,27-30,38H,2-3,5-15,17,24-26H2,1H3.
What are the key properties of 3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate?
3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate has a molecular weight of 558.80 g/mol, XLogP of 8.96, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate is sourced from PubChem (CID 134193880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).