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

C26H32O3 — CID 145122016

IUPAC2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(-c2ccc(C3CCC(C)CC3)cc2)ccc1CCO
InChIInChI=1S/C26H32O3/c1-3-26(28)29-17-15-25-18-24(13-12-23(25)14-16-27)22-10-8-21(9-11-22)20-6-4-19(2)5-7-20/h3,8-13,18-20,27H,1,4-7,14-17H2,2H3
InChIKeyZVVUNVBHKJKGQX-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.45
Rot. Bonds8

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

2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate (PubChem CID 145122016) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate
PubChem CID145122016
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(-c2ccc(C3CCC(C)CC3)cc2)ccc1CCO
InChIInChI=1S/C26H32O3/c1-3-26(28)29-17-15-25-18-24(13-12-23(25)14-16-27)22-10-8-21(9-11-22)20-6-4-19(2)5-7-20/h3,8-13,18-20,27H,1,4-7,14-17H2,2H3
InChIKeyZVVUNVBHKJKGQX-UHFFFAOYSA-N
XLogP5.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.45
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate (CID 145122016) is 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1cc(-c2ccc(C3CCC(C)CC3)cc2)ccc1CCO.
What is the InChIKey of 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate?
The InChIKey is ZVVUNVBHKJKGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O3/c1-3-26(28)29-17-15-25-18-24(13-12-23(25)14-16-27)22-10-8-21(9-11-22)20-6-4-19(2)5-7-20/h3,8-13,18-20,27H,1,4-7,14-17H2,2H3.
What are the key properties of 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate?
2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate has a molecular weight of 392.54 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 145122016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).