[3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate

C32H44O4 — CID 155029880

IUPAC[3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)OCC(COC)c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C32H44O4/c1-5-6-7-8-25-9-11-26(12-10-25)27-13-15-28(16-14-27)29-17-19-30(20-18-29)31(22-35-4)23-36-32(33)24(2)21-34-3/h13-20,25-26,31H,2,5-12,21-23H2,1,3-4H3
InChIKeyDIDVQDHEKCTGOH-UHFFFAOYSA-N
MW492.70 g/mol
LogP7.68
Rot. Bonds14

About [3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate

[3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 155029880) has the molecular formula C32H44O4 and a molecular weight of 492.70 g/mol. Its IUPAC name is [3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate
PubChem CID155029880
Molecular FormulaC32H44O4
Molecular Weight492.70 g/mol
Exact Mass492.32
IUPAC Name[3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)OCC(COC)c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C32H44O4/c1-5-6-7-8-25-9-11-26(12-10-25)27-13-15-28(16-14-27)29-17-19-30(20-18-29)31(22-35-4)23-36-32(33)24(2)21-34-3/h13-20,25-26,31H,2,5-12,21-23H2,1,3-4H3
InChIKeyDIDVQDHEKCTGOH-UHFFFAOYSA-N
XLogP7.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 57.68
H-Bond Donors ≤ 50
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'}

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Related Compounds

[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711126
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 155029900
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246128
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 148705700
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate
CID 148984226
[3-hydroxy-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-methylprop-2-enoate
CID 134244724
[2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711140
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244596
[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711628
[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711122
[4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate
CID 138711035

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of [3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate (CID 155029880) is [3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for [3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for [3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate is C=C(COC)C(=O)OCC(COC)c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1.
What is the InChIKey of [3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate?
The InChIKey is DIDVQDHEKCTGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O4/c1-5-6-7-8-25-9-11-26(12-10-25)27-13-15-28(16-14-27)29-17-19-30(20-18-29)31(22-35-4)23-36-32(33)24(2)21-34-3/h13-20,25-26,31H,2,5-12,21-23H2,1,3-4H3.
What are the key properties of [3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate?
[3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 492.70 g/mol, XLogP of 7.68, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 155029880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).