3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate

C38H44O6 — CID 146668916

IUPAC3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(-c3ccc(CCCOC(=O)C(=C)CO)cc3C3CCC(OCCCC)CC3)cc2)cc1
InChIInChI=1S/C38H44O6/c1-4-6-23-42-33-18-16-32(17-19-33)36-25-28(8-7-24-43-38(41)27(3)26-39)9-22-35(36)31-12-10-29(11-13-31)30-14-20-34(21-15-30)44-37(40)5-2/h5,9-15,20-22,25,32-33,39H,2-4,6-8,16-19,23-24,26H2,1H3
InChIKeyAPLFFAWKNYCNAX-UHFFFAOYSA-N
MW596.76 g/mol
LogP7.98
Rot. Bonds15

About 3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate

3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 146668916) has the molecular formula C38H44O6 and a molecular weight of 596.76 g/mol. Its IUPAC name is 3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID146668916
Molecular FormulaC38H44O6
Molecular Weight596.76 g/mol
Exact Mass596.31
IUPAC Name3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(-c3ccc(CCCOC(=O)C(=C)CO)cc3C3CCC(OCCCC)CC3)cc2)cc1
InChIInChI=1S/C38H44O6/c1-4-6-23-42-33-18-16-32(17-19-33)36-25-28(8-7-24-43-38(41)27(3)26-39)9-22-35(36)31-12-10-29(11-13-31)30-14-20-34(21-15-30)44-37(40)5-2/h5,9-15,20-22,25,32-33,39H,2-4,6-8,16-19,23-24,26H2,1H3
InChIKeyAPLFFAWKNYCNAX-UHFFFAOYSA-N
XLogP7.98
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate with MolForge

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Related Compounds

2-[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]-3-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 146668979
[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668165
[4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668868
2-[4-[2-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 146668933
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
[4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246102
[4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668927
3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate
CID 23527476
[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 138698991
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838
[4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668025
[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525437

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate (CID 146668916) is 3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(-c3ccc(CCCOC(=O)C(=C)CO)cc3C3CCC(OCCCC)CC3)cc2)cc1.
What is the InChIKey of 3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is APLFFAWKNYCNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O6/c1-4-6-23-42-33-18-16-32(17-19-33)36-25-28(8-7-24-43-38(41)27(3)26-39)9-22-35(36)31-12-10-29(11-13-31)30-14-20-34(21-15-30)44-37(40)5-2/h5,9-15,20-22,25,32-33,39H,2-4,6-8,16-19,23-24,26H2,1H3.
What are the key properties of 3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate?
3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 596.76 g/mol, XLogP of 7.98, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-butoxycyclohexyl)-4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 146668916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).