3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate

C31H36O3 — CID 134193727

IUPAC3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(C)ccc1-c1ccc(-c2ccc(CCCO)cc2)c(CC)c1
InChIInChI=1S/C31H36O3/c1-5-25-21-28(15-17-29(25)26-13-11-24(12-14-26)8-6-18-32)30-16-10-23(4)20-27(30)9-7-19-34-31(33)22(2)3/h10-17,20-21,32H,2,5-9,18-19H2,1,3-4H3
InChIKeySUXURSCBURZFSR-UHFFFAOYSA-N
MW456.63 g/mol
LogP6.87
Rot. Bonds11

About 3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate

3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate (PubChem CID 134193727) has the molecular formula C31H36O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is 3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate
PubChem CID134193727
Molecular FormulaC31H36O3
Molecular Weight456.63 g/mol
Exact Mass456.27
IUPAC Name3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(C)ccc1-c1ccc(-c2ccc(CCCO)cc2)c(CC)c1
InChIInChI=1S/C31H36O3/c1-5-25-21-28(15-17-29(25)26-13-11-24(12-14-26)8-6-18-32)30-16-10-23(4)20-27(30)9-7-19-34-31(33)22(2)3/h10-17,20-21,32H,2,5-9,18-19H2,1,3-4H3
InChIKeySUXURSCBURZFSR-UHFFFAOYSA-N
XLogP6.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 56.87
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

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
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
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
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
3-[2-(3-hydroxypropyl)-5-(4-propylphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 134193029
2-[7-(2-ethyl-4-methylphenyl)-3-[4-(hydroxymethyl)phenyl]naphthalen-2-yl]ethyl 2-methylprop-2-enoate
CID 145121880
3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 118699996
2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118699985
2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193731
3-[3-ethyl-4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]propan-1-ol
CID 118150545
2-[4-ethyl-2-[3-ethyl-4-(4-pentylphenyl)phenyl]-5-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193598
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate (CID 134193727) is 3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(C)ccc1-c1ccc(-c2ccc(CCCO)cc2)c(CC)c1.
What is the InChIKey of 3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate?
The InChIKey is SUXURSCBURZFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O3/c1-5-25-21-28(15-17-29(25)26-13-11-24(12-14-26)8-6-18-32)30-16-10-23(4)20-27(30)9-7-19-34-31(33)22(2)3/h10-17,20-21,32H,2,5-9,18-19H2,1,3-4H3.
What are the key properties of 3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate?
3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate has a molecular weight of 456.63 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).