ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate

C13H14O5 — CID 158400302

IUPACethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)C1(O)Cc2c(OC)cccc2C1=O
InChIInChI=1S/C13H14O5/c1-3-18-12(15)13(16)7-9-8(11(13)14)5-4-6-10(9)17-2/h4-6,16H,3,7H2,1-2H3
InChIKeyGYAHBWCOHSGQPW-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.73
Rot. Bonds3

About ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate

ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 158400302) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
PubChem CID158400302
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Nameethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)C1(O)Cc2c(OC)cccc2C1=O
InChIInChI=1S/C13H14O5/c1-3-18-12(15)13(16)7-9-8(11(13)14)5-4-6-10(9)17-2/h4-6,16H,3,7H2,1-2H3
InChIKeyGYAHBWCOHSGQPW-UHFFFAOYSA-N
XLogP0.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
CID 78093484
methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 141436908
ethyl 2-amino-4,7-dimethoxy-1,3-dihydroindene-2-carboxylate
CID 91306842
ethyl 2-[(2R)-2-hydroxy-5-methoxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 125113228
ethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate
CID 150358770
5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one
CID 10543468
ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate
CID 100991299
ethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate
CID 175660837
diethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate
CID 10363295
ethyl 1-amino-2-(2-methoxyphenyl)cyclopropane-1-carboxylate
CID 82363625
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate
CID 124566665

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate (CID 158400302) is ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate is CCOC(=O)C1(O)Cc2c(OC)cccc2C1=O.
What is the InChIKey of ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is GYAHBWCOHSGQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-3-18-12(15)13(16)7-9-8(11(13)14)5-4-6-10(9)17-2/h4-6,16H,3,7H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate?
ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 158400302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).