[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

C45H50O6 — CID 138698991

IUPAC[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)Oc1ccc(C2(c3ccc(OC(=O)C(=C)CO)cc3)CCC(c3ccc(-c4ccc(CCCCC)cc4CC)cc3)CC2)cc1
InChIInChI=1S/C45H50O6/c1-5-7-8-9-33-10-23-42(34(6-2)28-33)37-13-11-35(12-14-37)36-24-26-45(27-25-36,38-15-19-40(20-16-38)50-43(48)31(3)29-46)39-17-21-41(22-18-39)51-44(49)32(4)30-47/h10-23,28,36,46-47H,3-9,24-27,29-30H2,1-2H3
InChIKeyNJODHIFAWDBCAL-UHFFFAOYSA-N
MW686.89 g/mol
LogP9.20
Rot. Bonds15

About [4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138698991) has the molecular formula C45H50O6 and a molecular weight of 686.89 g/mol. Its IUPAC name is [4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID138698991
Molecular FormulaC45H50O6
Molecular Weight686.89 g/mol
Exact Mass686.36
IUPAC Name[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)Oc1ccc(C2(c3ccc(OC(=O)C(=C)CO)cc3)CCC(c3ccc(-c4ccc(CCCCC)cc4CC)cc3)CC2)cc1
InChIInChI=1S/C45H50O6/c1-5-7-8-9-33-10-23-42(34(6-2)28-33)37-13-11-35(12-14-37)36-24-26-45(27-25-36,38-15-19-40(20-16-38)50-43(48)31(3)29-46)39-17-21-41(22-18-39)51-44(49)32(4)30-47/h10-23,28,36,46-47H,3-9,24-27,29-30H2,1-2H3
InChIKeyNJODHIFAWDBCAL-UHFFFAOYSA-N
XLogP9.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.89
LogP ≤ 59.20
H-Bond Donors ≤ 52
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'}

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Related Compounds

[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate
CID 146668883
2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164161
4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 162428601
[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411566
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244900
4-[1-(4-hydroxyphenyl)-4-(4-octylphenyl)cyclohexyl]phenol
CID 19429970
[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
[2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate
CID 153304258
[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668165
[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
[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 [4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [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) is [4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)Oc1ccc(C2(c3ccc(OC(=O)C(=C)CO)cc3)CCC(c3ccc(-c4ccc(CCCCC)cc4CC)cc3)CC2)cc1.
What is the InChIKey of [4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is NJODHIFAWDBCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50O6/c1-5-7-8-9-33-10-23-42(34(6-2)28-33)37-13-11-35(12-14-37)36-24-26-45(27-25-36,38-15-19-40(20-16-38)50-43(48)31(3)29-46)39-17-21-41(22-18-39)51-44(49)32(4)30-47/h10-23,28,36,46-47H,3-9,24-27,29-30H2,1-2H3.
What are the key properties of [4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 686.89 g/mol, XLogP of 9.20, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138698991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).