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'}

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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).