methyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate

C23H20O2 — CID 102265228

IUPACmethyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate
SMILESCOC(=O)C1=CC(c2ccccc2)=C2C1=C(C)CC2c1ccccc1
InChIInChI=1S/C23H20O2/c1-15-13-18(16-9-5-3-6-10-16)22-19(17-11-7-4-8-12-17)14-20(21(15)22)23(24)25-2/h3-12,14,18H,13H2,1-2H3
InChIKeyUVYVDXSYVGCJRQ-UHFFFAOYSA-N
MW328.41 g/mol
LogP5.06
Rot. Bonds3

About methyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate

methyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate (PubChem CID 102265228) has the molecular formula C23H20O2 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate
PubChem CID102265228
Molecular FormulaC23H20O2
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Namemethyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate
SMILESCOC(=O)C1=CC(c2ccccc2)=C2C1=C(C)CC2c1ccccc1
InChIInChI=1S/C23H20O2/c1-15-13-18(16-9-5-3-6-10-16)22-19(17-11-7-4-8-12-17)14-20(21(15)22)23(24)25-2/h3-12,14,18H,13H2,1-2H3
InChIKeyUVYVDXSYVGCJRQ-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (5S)-5-phenylcyclopentene-1-carboxylate
CID 11401436
methyl 1,3,4-triphenyl-2,3-dihydropyrrole-5-carboxylate
CID 11834966
methyl 5-oxo-2,3-diphenyl-2H-furan-4-carboxylate
CID 70977330
methyl 4-methyl-2-phenylthiophene-3-carboxylate
CID 162514558
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349
methyl (2R)-4-oxo-2-phenyl-2,3-dihydropyran-5-carboxylate
CID 102466469
trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate
CID 132820007
methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate
CID 134900005
methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate
CID 90386552
methyl 2-oxo-3-phenylcyclopentane-1-carboxylate
CID 22173712
methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate
CID 165364058
dimethyl 2-phenyl-2,9-dihydro-1H-carbazole-3,4-dicarboxylate
CID 15707402

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate?
The IUPAC name of methyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate (CID 102265228) is methyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate.
What is the SMILES notation for methyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate?
The canonical SMILES for methyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate is COC(=O)C1=CC(c2ccccc2)=C2C1=C(C)CC2c1ccccc1.
What is the InChIKey of methyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate?
The InChIKey is UVYVDXSYVGCJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O2/c1-15-13-18(16-9-5-3-6-10-16)22-19(17-11-7-4-8-12-17)14-20(21(15)22)23(24)25-2/h3-12,14,18H,13H2,1-2H3.
What are the key properties of methyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate?
methyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-3,4-diphenyl-4,5-dihydropentalene-1-carboxylate is sourced from PubChem (CID 102265228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).