[2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate

C27H28O2 — CID 118969552

IUPAC[2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1cc(-c2ccc(CC)cc2)ccc1-c1ccc(CC)cc1
InChIInChI=1S/C27H28O2/c1-5-19(4)27(28)29-26-18-24(22-12-8-20(6-2)9-13-22)16-17-25(26)23-14-10-21(7-3)11-15-23/h8-18H,4-7H2,1-3H3
InChIKeyRLMRXADSRKMCHQ-UHFFFAOYSA-N
MW384.52 g/mol
LogP7.02
Rot. Bonds7

About [2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate

[2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate (PubChem CID 118969552) has the molecular formula C27H28O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is [2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate.

Molecular Properties

Compound Name[2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate
PubChem CID118969552
Molecular FormulaC27H28O2
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Name[2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1cc(-c2ccc(CC)cc2)ccc1-c1ccc(CC)cc1
InChIInChI=1S/C27H28O2/c1-5-19(4)27(28)29-26-18-24(22-12-8-20(6-2)9-13-22)16-17-25(26)23-14-10-21(7-3)11-15-23/h8-18H,4-7H2,1-3H3
InChIKeyRLMRXADSRKMCHQ-UHFFFAOYSA-N
XLogP7.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(4-ethylphenyl)-2-(2-methylprop-2-enoxy)benzene
CID 118969553
[2-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 145122374
[2-[4-(hydroxymethyl)phenyl]-5-phenylphenyl] 2-methylprop-2-enoate
CID 134198380
1,4-bis(4-ethylphenyl)-2-(2-methylprop-1-enoxy)benzene
CID 118969544
2-ethyl-1,4-bis(4-ethylphenyl)benzene
CID 157074789
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 155139427
2,4-diethyl-1-(4-ethylphenyl)benzene
CID 102240206
[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907377
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 147778391
[2-(4-methoxyphenyl)-5-(4-prop-1-en-2-ylphenyl)phenyl] 2-methylprop-2-enoate
CID 134244888
[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 135266625

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate?
The IUPAC name of [2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate (CID 118969552) is [2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate.
What is the SMILES notation for [2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate?
The canonical SMILES for [2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate is C=C(CC)C(=O)Oc1cc(-c2ccc(CC)cc2)ccc1-c1ccc(CC)cc1.
What is the InChIKey of [2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate?
The InChIKey is RLMRXADSRKMCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O2/c1-5-19(4)27(28)29-26-18-24(22-12-8-20(6-2)9-13-22)16-17-25(26)23-14-10-21(7-3)11-15-23/h8-18H,4-7H2,1-3H3.
What are the key properties of [2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate?
[2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate has a molecular weight of 384.52 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate is sourced from PubChem (CID 118969552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).