ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate

C14H15ClO4 — CID 101498334

IUPACethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)[C@]1(Cl)CCc2ccc(OC)cc2C1=O
InChIInChI=1S/C14H15ClO4/c1-3-19-13(17)14(15)7-6-9-4-5-10(18-2)8-11(9)12(14)16/h4-5,8H,3,6-7H2,1-2H3/t14-/m0/s1
InChIKeyFZHUOSJBKIVTMA-AWEZNQCLSA-N
MW282.72 g/mol
LogP2.36
Rot. Bonds3

About ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate

ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 101498334) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
PubChem CID101498334
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Nameethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)[C@]1(Cl)CCc2ccc(OC)cc2C1=O
InChIInChI=1S/C14H15ClO4/c1-3-19-13(17)14(15)7-6-9-4-5-10(18-2)8-11(9)12(14)16/h4-5,8H,3,6-7H2,1-2H3/t14-/m0/s1
InChIKeyFZHUOSJBKIVTMA-AWEZNQCLSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-amino-5-methoxy-1,3-dihydroindene-2-carboxylate
CID 45112147
ethyl (2Z)-2-(6-methoxy-2,3-dihydroinden-1-ylidene)propanoate
CID 104503384
ethyl N-(5-methoxy-3-oxo-1,2-dihydroinden-2-yl)carbamate
CID 66741339
ethyl 2-(2-chloro-7-methoxy-3,4-dihydronaphthalen-1-yl)acetate
CID 66869542
ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate
CID 142713011
ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate
CID 23128314
ethyl 6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylate
CID 79374121
ethyl 2-(2-ethyl-6-methoxy-1-oxo-3,4-dihydronaphthalen-2-yl)acetate
CID 71062915
ethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate
CID 79303995
methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate
CID 45102454
diethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate
CID 23260513
2-(7-methoxy-1-methyl-3,4-dihydronaphthalen-2-yl)acetic acid
CID 19048915

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate (CID 101498334) is ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate is CCOC(=O)[C@]1(Cl)CCc2ccc(OC)cc2C1=O.
What is the InChIKey of ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is FZHUOSJBKIVTMA-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-3-19-13(17)14(15)7-6-9-4-5-10(18-2)8-11(9)12(14)16/h4-5,8H,3,6-7H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 282.72 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 101498334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).