methyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate

C14H14O6 — CID 139792108

IUPACmethyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)CC(=O)C(CCO)O2
InChIInChI=1S/C14H14O6/c1-19-14(18)8-2-3-12-9(6-8)10(16)7-11(17)13(20-12)4-5-15/h2-3,6,13,15H,4-5,7H2,1H3
InChIKeyWNTDBCQQWQSGIX-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.76
Rot. Bonds3

About methyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate

methyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate (PubChem CID 139792108) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate
PubChem CID139792108
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Namemethyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)CC(=O)C(CCO)O2
InChIInChI=1S/C14H14O6/c1-19-14(18)8-2-3-12-9(6-8)10(16)7-11(17)13(20-12)4-5-15/h2-3,6,13,15H,4-5,7H2,1H3
InChIKeyWNTDBCQQWQSGIX-UHFFFAOYSA-N
XLogP0.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84634284
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
methyl 2-(2-aminoethyl)-4-ethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 145271121
methyl 4-oxospiro[3H-chromene-2,1'-cyclopentane]-6-carboxylate
CID 58407044
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate
CID 139632083
methyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 142671791
dimethyl (1R)-2,7-dioxo-1a,7a-dihydro-1H-cyclopropa[b]naphthalene-1,4-dicarboxylate
CID 10827176
methyl (2R)-2,4-diethyl-3-oxo-1,4-benzoxazine-7-carboxylate
CID 10635262
methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate
CID 163448560
methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
CID 19354750
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate?
The IUPAC name of methyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate (CID 139792108) is methyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate.
What is the SMILES notation for methyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate?
The canonical SMILES for methyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate is COC(=O)c1ccc2c(c1)C(=O)CC(=O)C(CCO)O2.
What is the InChIKey of methyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate?
The InChIKey is WNTDBCQQWQSGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-19-14(18)8-2-3-12-9(6-8)10(16)7-11(17)13(20-12)4-5-15/h2-3,6,13,15H,4-5,7H2,1H3.
What are the key properties of methyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate?
methyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate has a molecular weight of 278.26 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate is sourced from PubChem (CID 139792108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).