(2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate

C20H20O2 — CID 12036893

IUPAC(2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate
SMILESCc1c(C)c(C)c(OC(=O)C#Cc2ccccc2)c(C)c1C
InChIInChI=1S/C20H20O2/c1-13-14(2)16(4)20(17(5)15(13)3)22-19(21)12-11-18-9-7-6-8-10-18/h6-10H,1-5H3
InChIKeyMMKKZCXCBDDZHJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.19
Rot. Bonds1

About (2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate

(2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate (PubChem CID 12036893) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate
PubChem CID12036893
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name(2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate
SMILESCc1c(C)c(C)c(OC(=O)C#Cc2ccccc2)c(C)c1C
InChIInChI=1S/C20H20O2/c1-13-14(2)16(4)20(17(5)15(13)3)22-19(21)12-11-18-9-7-6-8-10-18/h6-10H,1-5H3
InChIKeyMMKKZCXCBDDZHJ-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.19
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

(2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate
CID 12036892
[(1S)-1-phenylethyl] 3-phenylprop-2-ynoate
CID 102572800
[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-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
methyl 3-phenylprop-2-ynoate;bis(rhodium);hexakis(trifluorophosphane)
CID 134899942
butyl 3-phenylprop-2-ynoate
CID 11769566
dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate
CID 122232184
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
[4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate
CID 72545473
ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
CID 56964329
3-phenylprop-2-ynoyloxidanium
CID 155934787

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate?
The IUPAC name of (2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate (CID 12036893) is (2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate.
What is the SMILES notation for (2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate?
The canonical SMILES for (2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate is Cc1c(C)c(C)c(OC(=O)C#Cc2ccccc2)c(C)c1C.
What is the InChIKey of (2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate?
The InChIKey is MMKKZCXCBDDZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2/c1-13-14(2)16(4)20(17(5)15(13)3)22-19(21)12-11-18-9-7-6-8-10-18/h6-10H,1-5H3.
What are the key properties of (2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate?
(2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate has a molecular weight of 292.38 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate is sourced from PubChem (CID 12036893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).