dimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate

C29H25NO5 — CID 168648847

IUPACdimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(O)(c2ccccc2)c2ccccc2)C=CC=C1
InChIInChI=1S/C29H25NO5/c1-34-27(31)23-17-11-12-20-30(26(23)28(32)35-2)25-19-10-9-18-24(25)29(33,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-20,33H,1-2H3
InChIKeyAVVMMEIWOLKGDC-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.46
Rot. Bonds6

About dimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648847) has the molecular formula C29H25NO5 and a molecular weight of 467.52 g/mol. Its IUPAC name is dimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648847
Molecular FormulaC29H25NO5
Molecular Weight467.52 g/mol
Exact Mass467.17
IUPAC Namedimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(O)(c2ccccc2)c2ccccc2)C=CC=C1
InChIInChI=1S/C29H25NO5/c1-34-27(31)23-17-11-12-20-30(26(23)28(32)35-2)25-19-10-9-18-24(25)29(33,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-20,33H,1-2H3
InChIKeyAVVMMEIWOLKGDC-UHFFFAOYSA-N
XLogP4.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze dimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate 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 5-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-3H-1-benzazepine-4-carboxylate
CID 168274926
Hydroxy-[2-(2-hydroxymethyl-phenyl)-ethyl]-isopropyl-(phenyl-propyl-amino)-5,6-dihydro-pyran-2-one
CID 54689275
methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
CID 54721962
methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate;methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
CID 91395518
ethyl 3-fluoro-4-hydroxy-1,3-diphenyl-2H-pyrrole-5-carboxylate
CID 141035329
Methyl 7-fluoro-10-hydroxy-10-methyl-4-(oxomethylidene)-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-2-carboxylate
CID 176338963
6-Fluoro-4-(oxomethylidene)-1-(2-phenylmethoxyethyl)quinoline-2-carboxylic acid
CID 176545835
(N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate
CID 135009567
2-Aza-2-(2-diphenylhydroxymethyl)phenyl-4-pentanol
CID 158881
Dimethyl 3-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632584
Dimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168645958
Dimethyl 1-[2-(4-fluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647049

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate (CID 168648847) is dimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(O)(c2ccccc2)c2ccccc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is AVVMMEIWOLKGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO5/c1-34-27(31)23-17-11-12-20-30(26(23)28(32)35-2)25-19-10-9-18-24(25)29(33,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-20,33H,1-2H3.
What are the key properties of dimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 467.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-[hydroxy(diphenyl)methyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).