methyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate

C21H22O2 — CID 143762358

IUPACmethyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C1=CC=C(C)C=C(C)C1)=CCC2
InChIInChI=1S/C21H22O2/c1-14-7-8-17(12-15(2)11-14)19-6-4-5-16-9-10-18(13-20(16)19)21(22)23-3/h6-11,13H,4-5,12H2,1-3H3
InChIKeyAWKRWEPQFUQDOM-UHFFFAOYSA-N
MW306.41 g/mol
LogP5.03
Rot. Bonds2

About methyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate

methyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate (PubChem CID 143762358) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate
PubChem CID143762358
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Namemethyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C1=CC=C(C)C=C(C)C1)=CCC2
InChIInChI=1S/C21H22O2/c1-14-7-8-17(12-15(2)11-14)19-6-4-5-16-9-10-18(13-20(16)19)21(22)23-3/h6-11,13H,4-5,12H2,1-3H3
InChIKeyAWKRWEPQFUQDOM-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate with MolForge

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Related Compounds

methyl 8-[2-(nitrosomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate
CID 89076920
methyl 8-(4-methyl-3-pyridinyl)-5,6-dihydronaphthalene-2-carboxylate
CID 58407462
methyl 8-(3,4-difluorophenyl)-5,6-dihydronaphthalene-2-carboxylate
CID 58407203
methyl 8-(3-acetylphenyl)-5,6-dihydronaphthalene-2-carboxylate
CID 58407405
methyl 8-pyrazin-2-yl-5,6-dihydronaphthalene-2-carboxylate
CID 58406598
methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate
CID 58407020
methyl 8-(oxan-4-yl)-5,6-dihydronaphthalene-2-carboxylate
CID 58406691
methyl 7-methyl-5,6-dihydronaphthalene-2-carboxylate
CID 58055424
8-(2,4-dimethylphenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58407165
8-(5-chloro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406897
methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate
CID 140747764
8-(2-hydroxyphenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406938

Frequently Asked Questions

What is the IUPAC name of methyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate (CID 143762358) is methyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)C(C1=CC=C(C)C=C(C)C1)=CCC2.
What is the InChIKey of methyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate?
The InChIKey is AWKRWEPQFUQDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-14-7-8-17(12-15(2)11-14)19-6-4-5-16-9-10-18(13-20(16)19)21(22)23-3/h6-11,13H,4-5,12H2,1-3H3.
What are the key properties of methyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate?
methyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4,6-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 143762358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).