[2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate

C42H55ClO6 — CID 145412076

IUPAC[2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate
SMILESC=C(CO)C(O)OCC(COC(=O)C(C)CO)C1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(Cl)c4)cc3)c(CC)c2)CC1
InChIInChI=1S/C42H55ClO6/c1-5-7-8-9-35-18-19-37(23-40(35)43)32-14-16-34(17-15-32)39-21-20-36(22-30(39)6-2)31-10-12-33(13-11-31)38(26-48-41(46)28(3)24-44)27-49-42(47)29(4)25-45/h14-23,29,31,33,38,41,44-46H,3,5-13,24-27H2,1-2,4H3
InChIKeySFSRLHNYERRPJS-UHFFFAOYSA-N
MW691.35 g/mol
LogP8.91
Rot. Bonds18

About [2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate

[2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate (PubChem CID 145412076) has the molecular formula C42H55ClO6 and a molecular weight of 691.35 g/mol. Its IUPAC name is [2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name[2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate
PubChem CID145412076
Molecular FormulaC42H55ClO6
Molecular Weight691.35 g/mol
Exact Mass690.37
IUPAC Name[2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate
SMILESC=C(CO)C(O)OCC(COC(=O)C(C)CO)C1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(Cl)c4)cc3)c(CC)c2)CC1
InChIInChI=1S/C42H55ClO6/c1-5-7-8-9-35-18-19-37(23-40(35)43)32-14-16-34(17-15-32)39-21-20-36(22-30(39)6-2)31-10-12-33(13-11-31)38(26-48-41(46)28(3)24-44)27-49-42(47)29(4)25-45/h14-23,29,31,33,38,41,44-46H,3,5-13,24-27H2,1-2,4H3
InChIKeySFSRLHNYERRPJS-UHFFFAOYSA-N
XLogP8.91
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.35
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]-2-[4-[4-[3-methyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 166645906
[2-[4-[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529404
[2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate
CID 153304258
[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
[3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529283
[2-[4-[4-[4-[2-(3-ethyl-4-pentylphenyl)ethyl]phenyl]cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245651
[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411566
[2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245815
[2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate
CID 134245202
[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134245222
3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193477
[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244814

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate?
The IUPAC name of [2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate (CID 145412076) is [2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate.
What is the SMILES notation for [2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate?
The canonical SMILES for [2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate is C=C(CO)C(O)OCC(COC(=O)C(C)CO)C1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(Cl)c4)cc3)c(CC)c2)CC1.
What is the InChIKey of [2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate?
The InChIKey is SFSRLHNYERRPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55ClO6/c1-5-7-8-9-35-18-19-37(23-40(35)43)32-14-16-34(17-15-32)39-21-20-36(22-30(39)6-2)31-10-12-33(13-11-31)38(26-48-41(46)28(3)24-44)27-49-42(47)29(4)25-45/h14-23,29,31,33,38,41,44-46H,3,5-13,24-27H2,1-2,4H3.
What are the key properties of [2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate?
[2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate has a molecular weight of 691.35 g/mol, XLogP of 8.91, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[4-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 145412076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).