methyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate

C17H14O4 — CID 163948539

IUPACmethyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate
SMILESC=C1Cc2cc(O)ccc2-c2cc(C(=O)OC)ccc2O1
InChIInChI=1S/C17H14O4/c1-10-7-12-8-13(18)4-5-14(12)15-9-11(17(19)20-2)3-6-16(15)21-10/h3-6,8-9,18H,1,7H2,2H3
InChIKeyRXGXYSXBRIVXHC-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.29
Rot. Bonds1

About methyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate

methyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate (PubChem CID 163948539) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate
PubChem CID163948539
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Namemethyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate
SMILESC=C1Cc2cc(O)ccc2-c2cc(C(=O)OC)ccc2O1
InChIInChI=1S/C17H14O4/c1-10-7-12-8-13(18)4-5-14(12)15-9-11(17(19)20-2)3-6-16(15)21-10/h3-6,8-9,18H,1,7H2,2H3
InChIKeyRXGXYSXBRIVXHC-UHFFFAOYSA-N
XLogP3.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 13-hydroxytricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
CID 118619357
methyl 3,4-bis(4-hydroxyphenyl)benzoate
CID 22669999
methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
CID 118654720
2-O-tert-butyl 7-O-methyl 9H-fluorene-2,7-dicarboxylate
CID 174490789
methyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate
CID 158287878
methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate
CID 154096327
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246
methyl 4-hydroxybenzoate;oxalyl dichloride
CID 174433291
methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
CID 2144472
methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate
CID 121301339
CID 159177716
CID 159177716
methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate
CID 156807219

Frequently Asked Questions

What is the IUPAC name of methyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate?
The IUPAC name of methyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate (CID 163948539) is methyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate.
What is the SMILES notation for methyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate?
The canonical SMILES for methyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate is C=C1Cc2cc(O)ccc2-c2cc(C(=O)OC)ccc2O1.
What is the InChIKey of methyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate?
The InChIKey is RXGXYSXBRIVXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-10-7-12-8-13(18)4-5-14(12)15-9-11(17(19)20-2)3-6-16(15)21-10/h3-6,8-9,18H,1,7H2,2H3.
What are the key properties of methyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate?
methyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 163948539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).