(4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate

C26H24O2 — CID 11176110

IUPAC(4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate
SMILESCc1ccc(-c2cccc(C#CC(=O)Oc3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C26H24O2/c1-19-8-11-21(12-9-19)22-7-5-6-20(18-22)10-17-25(27)28-24-15-13-23(14-16-24)26(2,3)4/h5-9,11-16,18H,1-4H3
InChIKeyRJHBDHYVXAIFNU-UHFFFAOYSA-N
MW368.48 g/mol
LogP5.92
Rot. Bonds2

About (4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate

(4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate (PubChem CID 11176110) has the molecular formula C26H24O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate
PubChem CID11176110
Molecular FormulaC26H24O2
Molecular Weight368.48 g/mol
Exact Mass368.18
IUPAC Name(4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate
SMILESCc1ccc(-c2cccc(C#CC(=O)Oc3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C26H24O2/c1-19-8-11-21(12-9-19)22-7-5-6-20(18-22)10-17-25(27)28-24-15-13-23(14-16-24)26(2,3)4/h5-9,11-16,18H,1-4H3
InChIKeyRJHBDHYVXAIFNU-UHFFFAOYSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163
[4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate
CID 72545473
(4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide
CID 160844830
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 22898067
1-tert-butyl-3-(4-tert-butylphenyl)benzene
CID 12682933
1-(4-methylphenoxy)-4-[4-[4-[2-[3-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]phenoxy]benzene
CID 159990763
[4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate
CID 139291678
(4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate
CID 141333839
(4-methylphenyl) hex-2-ynoate
CID 164665119
[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 101018199

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate?
The IUPAC name of (4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate (CID 11176110) is (4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate.
What is the SMILES notation for (4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate?
The canonical SMILES for (4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate is Cc1ccc(-c2cccc(C#CC(=O)Oc3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate?
The InChIKey is RJHBDHYVXAIFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O2/c1-19-8-11-21(12-9-19)22-7-5-6-20(18-22)10-17-25(27)28-24-15-13-23(14-16-24)26(2,3)4/h5-9,11-16,18H,1-4H3.
What are the key properties of (4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate?
(4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate has a molecular weight of 368.48 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate is sourced from PubChem (CID 11176110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).