methyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate

C18H14O3 — CID 134110833

IUPACmethyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccccc1/C(O)=C1/C=Cc2ccccc21
InChIInChI=1S/C18H14O3/c1-21-18(20)16-9-5-4-8-14(16)17(19)15-11-10-12-6-2-3-7-13(12)15/h2-11,19H,1H3/b17-15+
InChIKeyJACJGWJCCCREKN-BMRADRMJSA-N
MW278.31 g/mol
LogP3.93
Rot. Bonds2

About methyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate

methyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate (PubChem CID 134110833) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate
PubChem CID134110833
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Namemethyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccccc1/C(O)=C1/C=Cc2ccccc21
InChIInChI=1S/C18H14O3/c1-21-18(20)16-9-5-4-8-14(16)17(19)15-11-10-12-6-2-3-7-13(12)15/h2-11,19H,1H3/b17-15+
InChIKeyJACJGWJCCCREKN-BMRADRMJSA-N
XLogP3.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 3-acetylazulene-1-carboxylate
CID 11241652
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
CID 154092546
CID 154092546
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
zinc;methanidylbenzene;methyl 2-methanidylbenzoate;zinc;bromide
CID 158897375
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-triphenylen-2-ylbenzoate
CID 142724319
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate?
The IUPAC name of methyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate (CID 134110833) is methyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate?
The canonical SMILES for methyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate is COC(=O)c1ccccc1/C(O)=C1/C=Cc2ccccc21.
What is the InChIKey of methyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate?
The InChIKey is JACJGWJCCCREKN-BMRADRMJSA-N. The full InChI is InChI=1S/C18H14O3/c1-21-18(20)16-9-5-4-8-14(16)17(19)15-11-10-12-6-2-3-7-13(12)15/h2-11,19H,1H3/b17-15+.
What are the key properties of methyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate?
methyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate has a molecular weight of 278.31 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate is sourced from PubChem (CID 134110833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).