[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate

C30H34O2 — CID 159911565

IUPAC[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(CCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C30H34O2/c1-4-5-6-7-8-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-19-21-29(22-20-28)32-30(31)23(2)3/h11-22H,2,4-10H2,1,3H3
InChIKeyLPOQCKIYNBMPHT-UHFFFAOYSA-N
MW426.60 g/mol
LogP8.41
Rot. Bonds11

About [4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 159911565) has the molecular formula C30H34O2 and a molecular weight of 426.60 g/mol. Its IUPAC name is [4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID159911565
Molecular FormulaC30H34O2
Molecular Weight426.60 g/mol
Exact Mass426.26
IUPAC Name[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(CCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C30H34O2/c1-4-5-6-7-8-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-19-21-29(22-20-28)32-30(31)23(2)3/h11-22H,2,4-10H2,1,3H3
InChIKeyLPOQCKIYNBMPHT-UHFFFAOYSA-N
XLogP8.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
(4-decylphenyl) acetate
CID 57064765
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
bis(4-nonylphenyl) 2-methylidenebutanedioate
CID 70408162
(4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate
CID 146668748
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900
(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate
CID 88945223
butyl 2-(4-nonylphenoxy)prop-2-enoate
CID 175544092
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate (CID 159911565) is [4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(CCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is LPOQCKIYNBMPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O2/c1-4-5-6-7-8-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-19-21-29(22-20-28)32-30(31)23(2)3/h11-22H,2,4-10H2,1,3H3.
What are the key properties of [4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 426.60 g/mol, XLogP of 8.41, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 159911565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).