(2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate

C18H16O2 — CID 12036892

IUPAC(2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate
SMILESCc1cc(C)c(OC(=O)C#Cc2ccccc2)c(C)c1
InChIInChI=1S/C18H16O2/c1-13-11-14(2)18(15(3)12-13)20-17(19)10-9-16-7-5-4-6-8-16/h4-8,11-12H,1-3H3
InChIKeySBHBHVOZYZXFJZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.57
Rot. Bonds1

About (2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate

(2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate (PubChem CID 12036892) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate
PubChem CID12036892
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name(2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate
SMILESCc1cc(C)c(OC(=O)C#Cc2ccccc2)c(C)c1
InChIInChI=1S/C18H16O2/c1-13-11-14(2)18(15(3)12-13)20-17(19)10-9-16-7-5-4-6-8-16/h4-8,11-12H,1-3H3
InChIKeySBHBHVOZYZXFJZ-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.57
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

(2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate
CID 12036893
[4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate
CID 72545473
[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-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one
CID 71423520
3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
CID 122375602
4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate
CID 23741616
methyl 3-phenylprop-2-ynoate;bis(rhodium);hexakis(trifluorophosphane)
CID 134899942
(4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide
CID 160844830
1-(3-methylphenyl)-3-phenylprop-2-yn-1-one
CID 12660273
butyl 3-phenylprop-2-ynoate
CID 11769566

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate?
The IUPAC name of (2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate (CID 12036892) is (2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate.
What is the SMILES notation for (2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate?
The canonical SMILES for (2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate is Cc1cc(C)c(OC(=O)C#Cc2ccccc2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate?
The InChIKey is SBHBHVOZYZXFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-13-11-14(2)18(15(3)12-13)20-17(19)10-9-16-7-5-4-6-8-16/h4-8,11-12H,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate?
(2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate has a molecular weight of 264.32 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate is sourced from PubChem (CID 12036892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).