2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

C31H36O4 — CID 118699985

IUPAC2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(CCCO)cc3CC)c(CC)c2)cc1
InChIInChI=1S/C31H36O4/c1-5-24-20-23(8-7-17-32)9-15-29(24)30-16-12-27(21-25(30)6-2)26-10-13-28(14-11-26)34-18-19-35-31(33)22(3)4/h9-16,20-21,32H,3,5-8,17-19H2,1-2,4H3
InChIKeyHCKJNTKHYDIWCS-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.57
Rot. Bonds12

About 2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 118699985) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID118699985
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Name2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(CCCO)cc3CC)c(CC)c2)cc1
InChIInChI=1S/C31H36O4/c1-5-24-20-23(8-7-17-32)9-15-29(24)30-16-12-27(21-25(30)6-2)26-10-13-28(14-11-26)34-18-19-35-31(33)22(3)4/h9-16,20-21,32H,3,5-8,17-19H2,1-2,4H3
InChIKeyHCKJNTKHYDIWCS-UHFFFAOYSA-N
XLogP6.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118699982
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 118699996
2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 146589549
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193731
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate
CID 134193727
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
3-[2-(3-hydroxypropyl)-5-(4-propylphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 134193029
2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 145389660
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 118699985) is 2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(CCCO)cc3CC)c(CC)c2)cc1.
What is the InChIKey of 2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is HCKJNTKHYDIWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O4/c1-5-24-20-23(8-7-17-32)9-15-29(24)30-16-12-27(21-25(30)6-2)26-10-13-28(14-11-26)34-18-19-35-31(33)22(3)4/h9-16,20-21,32H,3,5-8,17-19H2,1-2,4H3.
What are the key properties of 2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?
2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 472.63 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 118699985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).