dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate

C31H29NO5 — CID 168648116

IUPACdimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(O)(c2ccc(C)cc2)c2ccc(C)cc2)C=CC=C1
InChIInChI=1S/C31H29NO5/c1-21-12-16-23(17-13-21)31(35,24-18-14-22(2)15-19-24)26-10-5-6-11-27(26)32-20-8-7-9-25(29(33)36-3)28(32)30(34)37-4/h5-20,35H,1-4H3
InChIKeyMQRIQIKDPISUMB-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.08
Rot. Bonds6

About dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648116) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648116
Molecular FormulaC31H29NO5
Molecular Weight495.58 g/mol
Exact Mass495.20
IUPAC Namedimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(O)(c2ccc(C)cc2)c2ccc(C)cc2)C=CC=C1
InChIInChI=1S/C31H29NO5/c1-21-12-16-23(17-13-21)31(35,24-18-14-22(2)15-19-24)26-10-5-6-11-27(26)32-20-8-7-9-25(29(33)36-3)28(32)30(34)37-4/h5-20,35H,1-4H3
InChIKeyMQRIQIKDPISUMB-UHFFFAOYSA-N
XLogP5.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.08
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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Related Compounds

dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168646687
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646235
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid
CID 168646570
dimethyl 1-[2-(3,4-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647432
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168648236

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate (CID 168648116) is dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(O)(c2ccc(C)cc2)c2ccc(C)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is MQRIQIKDPISUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO5/c1-21-12-16-23(17-13-21)31(35,24-18-14-22(2)15-19-24)26-10-5-6-11-27(26)32-20-8-7-9-25(29(33)36-3)28(32)30(34)37-4/h5-20,35H,1-4H3.
What are the key properties of dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 495.58 g/mol, XLogP of 5.08, 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-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).