methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate

C16H14O4 — CID 139748950

IUPACmethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate
SMILESCOC(=O)c1cccc2c1OCc1ccccc1C2O
InChIInChI=1S/C16H14O4/c1-19-16(18)13-8-4-7-12-14(17)11-6-3-2-5-10(11)9-20-15(12)13/h2-8,14,17H,9H2,1H3
InChIKeyYKWADIGFRRDEQI-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.45
Rot. Bonds1

About methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate

methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate (PubChem CID 139748950) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate
PubChem CID139748950
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Namemethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate
SMILESCOC(=O)c1cccc2c1OCc1ccccc1C2O
InChIInChI=1S/C16H14O4/c1-19-16(18)13-8-4-7-12-14(17)11-6-3-2-5-10(11)9-20-15(12)13/h2-8,14,17H,9H2,1H3
InChIKeyYKWADIGFRRDEQI-UHFFFAOYSA-N
XLogP2.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate with MolForge

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Related Compounds

4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-ol
CID 139748942
methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 141404727
methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate
CID 125471253
methyl 2,5-dihydro-1-benzoxepine-9-carboxylate
CID 45043281
methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate
CID 68811032
methyl (2S,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905953
methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905951
ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 13456007
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 4-methyl-3-oxo-1,4-benzoxazine-8-carboxylate
CID 59153391
methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate
CID 130120340
methyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate
CID 141354463

Frequently Asked Questions

What is the IUPAC name of methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate?
The IUPAC name of methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate (CID 139748950) is methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate.
What is the SMILES notation for methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate?
The canonical SMILES for methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate is COC(=O)c1cccc2c1OCc1ccccc1C2O.
What is the InChIKey of methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate?
The InChIKey is YKWADIGFRRDEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-19-16(18)13-8-4-7-12-14(17)11-6-3-2-5-10(11)9-20-15(12)13/h2-8,14,17H,9H2,1H3.
What are the key properties of methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate?
methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate has a molecular weight of 270.28 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate is sourced from PubChem (CID 139748950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).