3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate

C32H38O3 — CID 134193297

IUPAC3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2C)ccc1CO
InChIInChI=1S/C32H38O3/c1-5-6-7-9-25-11-13-26(14-12-25)28-17-18-31(24(4)20-28)29-15-16-30(22-33)27(21-29)10-8-19-35-32(34)23(2)3/h11-18,20-21,33H,2,5-10,19,22H2,1,3-4H3
InChIKeyBYGLTHUIDGBUFR-UHFFFAOYSA-N
MW470.65 g/mol
LogP7.61
Rot. Bonds12

About 3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 134193297) has the molecular formula C32H38O3 and a molecular weight of 470.65 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
PubChem CID134193297
Molecular FormulaC32H38O3
Molecular Weight470.65 g/mol
Exact Mass470.28
IUPAC Name3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2C)ccc1CO
InChIInChI=1S/C32H38O3/c1-5-6-7-9-25-11-13-26(14-12-25)28-17-18-31(24(4)20-28)29-15-16-30(22-33)27(21-29)10-8-19-35-32(34)23(2)3/h11-18,20-21,33H,2,5-10,19,22H2,1,3-4H3
InChIKeyBYGLTHUIDGBUFR-UHFFFAOYSA-N
XLogP7.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 57.61
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-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
3-[2-(hydroxymethyl)-5-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 145122923
3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200914
[2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 138529257
3-[2-(3-hydroxypropyl)-5-(4-propylphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 134193029
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331
2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193926
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
3-[5-[4-(4-butylphenyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-(4-ethylphenyl)phenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-(4-methylphenyl)phenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-(4-propylphenyl)phenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 160705240
3-[5-[4-[4-(4-butylphenyl)-3-ethylphenyl]-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-[3-ethyl-4-(4-ethylphenyl)phenyl]phenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-[3-ethyl-4-(4-propylphenyl)phenyl]phenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 162198121
3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate
CID 134193727

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate (CID 134193297) is 3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2C)ccc1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is BYGLTHUIDGBUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O3/c1-5-6-7-9-25-11-13-26(14-12-25)28-17-18-31(24(4)20-28)29-15-16-30(22-33)27(21-29)10-8-19-35-32(34)23(2)3/h11-18,20-21,33H,2,5-10,19,22H2,1,3-4H3.
What are the key properties of 3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate?
3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 470.65 g/mol, XLogP of 7.61, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).