(3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate

C22H28O4 — CID 123358535

IUPAC(3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate
SMILESCOC(=O)C(C)(C)COC(=O)C1=CC=CC(C(C)c2ccccc2)CC1
InChIInChI=1S/C22H28O4/c1-16(17-9-6-5-7-10-17)18-11-8-12-19(14-13-18)20(23)26-15-22(2,3)21(24)25-4/h5-12,16,18H,13-15H2,1-4H3
InChIKeyKTLFVLSWIDLTFT-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.43
Rot. Bonds6

About (3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate

(3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate (PubChem CID 123358535) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name(3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate
PubChem CID123358535
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate
SMILESCOC(=O)C(C)(C)COC(=O)C1=CC=CC(C(C)c2ccccc2)CC1
InChIInChI=1S/C22H28O4/c1-16(17-9-6-5-7-10-17)18-11-8-12-19(14-13-18)20(23)26-15-22(2,3)21(24)25-4/h5-12,16,18H,13-15H2,1-4H3
InChIKeyKTLFVLSWIDLTFT-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-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-[(2-amino-2-phenylacetyl)amino]-2,2-dimethylpropanoate
CID 119326915
(3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate
CID 79620793
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
methyl 2,2-dimethyl-3-(2-phenylphenoxy)propanoate
CID 79620429
methyl 2,2-dimethyl-3-(1-phenylpropylamino)propanoate
CID 79623966
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
methyl 3-(2-aminophenoxy)-2,2-dimethylpropanoate
CID 79622163
methyl 2-methyl-2-[(3-methyl-1-phenylbutyl)amino]propanoate
CID 43725966
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl 2-cyclopropyl-2-phenylpropanoate
CID 131845988
(3-hydroxy-2,2-dimethyl-3-phenylpropyl) carbamate
CID 4639380

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate?
The IUPAC name of (3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate (CID 123358535) is (3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate.
What is the SMILES notation for (3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate?
The canonical SMILES for (3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate is COC(=O)C(C)(C)COC(=O)C1=CC=CC(C(C)c2ccccc2)CC1.
What is the InChIKey of (3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate?
The InChIKey is KTLFVLSWIDLTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-16(17-9-6-5-7-10-17)18-11-8-12-19(14-13-18)20(23)26-15-22(2,3)21(24)25-4/h5-12,16,18H,13-15H2,1-4H3.
What are the key properties of (3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate?
(3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate has a molecular weight of 356.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2,2-dimethyl-3-oxopropyl) 5-(1-phenylethyl)cyclohepta-1,3-diene-1-carboxylate is sourced from PubChem (CID 123358535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).