[2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate

C42H50O3 — CID 138529257

IUPAC[2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)Cc1ccc(CCc2ccc(-c3ccc(-c4ccc(CCCCC)c(CC)c4)c(C)c3)cc2)cc1
InChIInChI=1S/C42H50O3/c1-6-8-9-10-37-21-22-40(27-36(37)7-2)41-24-23-39(25-31(41)5)38-19-17-33(18-20-38)12-11-32-13-15-34(16-14-32)26-35(28-43)29-45-42(44)30(3)4/h13-25,27,35,43H,3,6-12,26,28-29H2,1-2,4-5H3
InChIKeyOBSJFHHRSMKHQF-UHFFFAOYSA-N
MW602.86 g/mol
LogP9.68
Rot. Bonds16

About [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate

[2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 138529257) has the molecular formula C42H50O3 and a molecular weight of 602.86 g/mol. Its IUPAC name is [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID138529257
Molecular FormulaC42H50O3
Molecular Weight602.86 g/mol
Exact Mass602.38
IUPAC Name[2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)Cc1ccc(CCc2ccc(-c3ccc(-c4ccc(CCCCC)c(CC)c4)c(C)c3)cc2)cc1
InChIInChI=1S/C42H50O3/c1-6-8-9-10-37-21-22-40(27-36(37)7-2)41-24-23-39(25-31(41)5)38-19-17-33(18-20-38)12-11-32-13-15-34(16-14-32)26-35(28-43)29-45-42(44)30(3)4/h13-25,27,35,43H,3,6-12,26,28-29H2,1-2,4-5H3
InChIKeyOBSJFHHRSMKHQF-UHFFFAOYSA-N
XLogP9.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate
CID 145411680
[2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246084
3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193297
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
[5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304360
[2-[[4-[4-(4-butylphenyl)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;2-[[4-[4-(4-butylphenyl)phenyl]phenyl]methyl]propane-1,3-diol;2-methylprop-2-enoic acid;molecular iodine;triiodide;hydroiodide
CID 159468041
[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244814
3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 167602681
[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate
CID 134244759
5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate
CID 145411857
[4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244778
[5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277106

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate (CID 138529257) is [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)Cc1ccc(CCc2ccc(-c3ccc(-c4ccc(CCCCC)c(CC)c4)c(C)c3)cc2)cc1.
What is the InChIKey of [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is OBSJFHHRSMKHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50O3/c1-6-8-9-10-37-21-22-40(27-36(37)7-2)41-24-23-39(25-31(41)5)38-19-17-33(18-20-38)12-11-32-13-15-34(16-14-32)26-35(28-43)29-45-42(44)30(3)4/h13-25,27,35,43H,3,6-12,26,28-29H2,1-2,4-5H3.
What are the key properties of [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
[2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 602.86 g/mol, XLogP of 9.68, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138529257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).