ethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate

C15H14Cl2O4 — CID 67099452

IUPACethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(O)c2cc(Cl)c(Cl)cc2C(C)(C)C1=O
InChIInChI=1S/C15H14Cl2O4/c1-4-21-14(20)11-12(18)7-5-9(16)10(17)6-8(7)15(2,3)13(11)19/h5-6,18H,4H2,1-3H3
InChIKeyFPXVIWFJDDWRQP-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.69
Rot. Bonds2

About ethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate

ethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate (PubChem CID 67099452) has the molecular formula C15H14Cl2O4 and a molecular weight of 329.18 g/mol. Its IUPAC name is ethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate
PubChem CID67099452
Molecular FormulaC15H14Cl2O4
Molecular Weight329.18 g/mol
Exact Mass328.03
IUPAC Nameethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(O)c2cc(Cl)c(Cl)cc2C(C)(C)C1=O
InChIInChI=1S/C15H14Cl2O4/c1-4-21-14(20)11-12(18)7-5-9(16)10(17)6-8(7)15(2,3)13(11)19/h5-6,18H,4H2,1-3H3
InChIKeyFPXVIWFJDDWRQP-UHFFFAOYSA-N
XLogP3.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate?
The IUPAC name of ethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate (CID 67099452) is ethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate?
The canonical SMILES for ethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate is CCOC(=O)C1=C(O)c2cc(Cl)c(Cl)cc2C(C)(C)C1=O.
What is the InChIKey of ethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate?
The InChIKey is FPXVIWFJDDWRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O4/c1-4-21-14(20)11-12(18)7-5-9(16)10(17)6-8(7)15(2,3)13(11)19/h5-6,18H,4H2,1-3H3.
What are the key properties of ethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate?
ethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate has a molecular weight of 329.18 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dichloro-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate is sourced from PubChem (CID 67099452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).