2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate

C27H34O3 — CID 145121993

IUPAC2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(-c2ccc(C3CCC(C)CC3)cc2)ccc1CCCO
InChIInChI=1S/C27H34O3/c1-3-27(29)30-18-16-26-19-25(15-14-21(26)5-4-17-28)24-12-10-23(11-13-24)22-8-6-20(2)7-9-22/h3,10-15,19-20,22,28H,1,4-9,16-18H2,2H3
InChIKeyJLBJNLYGRQUUPQ-UHFFFAOYSA-N
MW406.57 g/mol
LogP5.84
Rot. Bonds9

About 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate

2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate (PubChem CID 145121993) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate
PubChem CID145121993
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(-c2ccc(C3CCC(C)CC3)cc2)ccc1CCCO
InChIInChI=1S/C27H34O3/c1-3-27(29)30-18-16-26-19-25(15-14-21(26)5-4-17-28)24-12-10-23(11-13-24)22-8-6-20(2)7-9-22/h3,10-15,19-20,22,28H,1,4-9,16-18H2,2H3
InChIKeyJLBJNLYGRQUUPQ-UHFFFAOYSA-N
XLogP5.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate
CID 145122016
2-[2-(2-hydroxyethyl)-5-(4-propylphenyl)phenyl]ethyl prop-2-enoate
CID 134193082
2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193326
3-[2-(hydroxymethyl)-5-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 145122923
2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate
CID 134199553
6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 161214482
2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 145122691
2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134200373
2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate
CID 163497687
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate
CID 134193508
2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 145121894
2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193485

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate (CID 145121993) is 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1cc(-c2ccc(C3CCC(C)CC3)cc2)ccc1CCCO.
What is the InChIKey of 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate?
The InChIKey is JLBJNLYGRQUUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c1-3-27(29)30-18-16-26-19-25(15-14-21(26)5-4-17-28)24-12-10-23(11-13-24)22-8-6-20(2)7-9-22/h3,10-15,19-20,22,28H,1,4-9,16-18H2,2H3.
What are the key properties of 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate?
2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate has a molecular weight of 406.57 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 145121993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).