dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate

C17H17NO5 — CID 168650637

IUPACdimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2O)C=CC=C1
InChIInChI=1S/C17H17NO5/c1-11-7-8-13(14(19)10-11)18-9-5-4-6-12(16(20)22-2)15(18)17(21)23-3/h4-10,19H,1-3H3
InChIKeyGJXJAQBRJKAPQJ-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.19
Rot. Bonds3

About dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168650637) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
PubChem CID168650637
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Namedimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2O)C=CC=C1
InChIInChI=1S/C17H17NO5/c1-11-7-8-13(14(19)10-11)18-9-5-4-6-12(16(20)22-2)15(18)17(21)23-3/h4-10,19H,1-3H3
InChIKeyGJXJAQBRJKAPQJ-UHFFFAOYSA-N
XLogP2.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid
CID 168646570
dimethyl 1-(2-chloro-5-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650561
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
CID 168650683
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-[2-chloro-5-(4-methylbenzoyl)phenyl]azepine-2,3-dicarboxylate
CID 168650478
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069
dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168649886
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate (CID 168650637) is dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2O)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is GJXJAQBRJKAPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-11-7-8-13(14(19)10-11)18-9-5-4-6-12(16(20)22-2)15(18)17(21)23-3/h4-10,19H,1-3H3.
What are the key properties of dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 315.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).