methyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate

C24H26O2 — CID 153408086

IUPACmethyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate
SMILESCOC(=O)C1(c2ccccc2)C=C(C)C2=CC(C(C)C)=CC=C(C)C2=C1
InChIInChI=1S/C24H26O2/c1-16(2)19-12-11-17(3)22-15-24(23(25)26-5,14-18(4)21(22)13-19)20-9-7-6-8-10-20/h6-16H,1-5H3
InChIKeyGLRCUDGTOWQNJY-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.45
Rot. Bonds3

About methyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate

methyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate (PubChem CID 153408086) has the molecular formula C24H26O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate
PubChem CID153408086
Molecular FormulaC24H26O2
Molecular Weight346.47 g/mol
Exact Mass346.19
IUPAC Namemethyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate
SMILESCOC(=O)C1(c2ccccc2)C=C(C)C2=CC(C(C)C)=CC=C(C)C2=C1
InChIInChI=1S/C24H26O2/c1-16(2)19-12-11-17(3)22-15-24(23(25)26-5,14-18(4)21(22)13-19)20-9-7-6-8-10-20/h6-16H,1-5H3
InChIKeyGLRCUDGTOWQNJY-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate
CID 79299180
dimethyl (1R)-1-[(1R)-1,3-bis(methoxycarbonyl)-2-oxo-6-propan-2-ylazulen-1-yl]-2-oxo-6-propan-2-ylazulene-1,3-dicarboxylate
CID 102009209
methyl 2-anilino-1H-pyridine-2-carboxylate
CID 151544102
methyl 2-phenylspiro[2.3]hexane-2-carboxylate
CID 134589125
methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135032131
methyl (1S)-2,2-dichloro-1-phenylcyclopropane-1-carboxylate
CID 7127361
methyl (1S)-1,2,2-triphenylcyclopropane-1-carboxylate
CID 100975897
methyl 1-hydroxy-5,5-diphenylcyclopent-2-ene-1-carboxylate
CID 14434450
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
methyl (1S)-1-amino-2,2-diphenylcyclopropane-1-carboxylate
CID 129408452
methyl 3-phenyl-2,4-dihydropyran-3-carboxylate
CID 132502449
methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate
CID 132961943

Frequently Asked Questions

What is the IUPAC name of methyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate (CID 153408086) is methyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate is COC(=O)C1(c2ccccc2)C=C(C)C2=CC(C(C)C)=CC=C(C)C2=C1.
What is the InChIKey of methyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate?
The InChIKey is GLRCUDGTOWQNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2/c1-16(2)19-12-11-17(3)22-15-24(23(25)26-5,14-18(4)21(22)13-19)20-9-7-6-8-10-20/h6-16H,1-5H3.
What are the key properties of methyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate?
methyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,9-dimethyl-2-phenyl-6-propan-2-ylbenzo[7]annulene-2-carboxylate is sourced from PubChem (CID 153408086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).