2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

C37H52O5 — CID 134193800

IUPAC2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(-c2ccc(C3CCC(C4CCC(CCCCC)CO4)CC3)cc2)ccc1CCCO
InChIInChI=1S/C37H52O5/c1-4-5-6-8-28-10-21-35(42-26-28)33-17-15-30(16-18-33)29-11-13-31(14-12-29)34-20-19-32(9-7-22-38)36(25-34)40-23-24-41-37(39)27(2)3/h11-14,19-20,25,28,30,33,35,38H,2,4-10,15-18,21-24,26H2,1,3H3
InChIKeyJOJIPCZPZOXCJN-UHFFFAOYSA-N
MW576.82 g/mol
LogP8.43
Rot. Bonds15

About 2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 134193800) has the molecular formula C37H52O5 and a molecular weight of 576.82 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID134193800
Molecular FormulaC37H52O5
Molecular Weight576.82 g/mol
Exact Mass576.38
IUPAC Name2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(-c2ccc(C3CCC(C4CCC(CCCCC)CO4)CC3)cc2)ccc1CCCO
InChIInChI=1S/C37H52O5/c1-4-5-6-8-28-10-21-35(42-26-28)33-17-15-30(16-18-33)29-11-13-31(14-12-29)34-20-19-32(9-7-22-38)36(25-34)40-23-24-41-37(39)27(2)3/h11-14,19-20,25,28,30,33,35,38H,2,4-10,15-18,21-24,26H2,1,3H3
InChIKeyJOJIPCZPZOXCJN-UHFFFAOYSA-N
XLogP8.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134193849
2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 145122691
3-[2-(2-hydroxyethoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193424
2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193326
2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193181
2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134193629
2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193485
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate
CID 155300549
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422
2-[2-(3-hydroxypropyl)-5-(5-propyloxan-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193059
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 126701622

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 134193800) is 2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(-c2ccc(C3CCC(C4CCC(CCCCC)CO4)CC3)cc2)ccc1CCCO.
What is the InChIKey of 2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is JOJIPCZPZOXCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O5/c1-4-5-6-8-28-10-21-35(42-26-28)33-17-15-30(16-18-33)29-11-13-31(14-12-29)34-20-19-32(9-7-22-38)36(25-34)40-23-24-41-37(39)27(2)3/h11-14,19-20,25,28,30,33,35,38H,2,4-10,15-18,21-24,26H2,1,3H3.
What are the key properties of 2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?
2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 576.82 g/mol, XLogP of 8.43, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).