ethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate

C20H16Cl2O4 — CID 90700801

IUPACethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate
SMILESCCOC(=O)c1c(O)c(-c2ccc(Cl)cc2)c2ccc(Cl)cc2c1CO
InChIInChI=1S/C20H16Cl2O4/c1-2-26-20(25)18-16(10-23)15-9-13(22)7-8-14(15)17(19(18)24)11-3-5-12(21)6-4-11/h3-9,23-24H,2,10H2,1H3
InChIKeyNIPADSTYUJSCCP-UHFFFAOYSA-N
MW391.25 g/mol
LogP5.19
Rot. Bonds4

About ethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate

ethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate (PubChem CID 90700801) has the molecular formula C20H16Cl2O4 and a molecular weight of 391.25 g/mol. Its IUPAC name is ethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate
PubChem CID90700801
Molecular FormulaC20H16Cl2O4
Molecular Weight391.25 g/mol
Exact Mass390.04
IUPAC Nameethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate
SMILESCCOC(=O)c1c(O)c(-c2ccc(Cl)cc2)c2ccc(Cl)cc2c1CO
InChIInChI=1S/C20H16Cl2O4/c1-2-26-20(25)18-16(10-23)15-9-13(22)7-8-14(15)17(19(18)24)11-3-5-12(21)6-4-11/h3-9,23-24H,2,10H2,1H3
InChIKeyNIPADSTYUJSCCP-UHFFFAOYSA-N
XLogP5.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.25
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate?
The IUPAC name of ethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate (CID 90700801) is ethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate is CCOC(=O)c1c(O)c(-c2ccc(Cl)cc2)c2ccc(Cl)cc2c1CO.
What is the InChIKey of ethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate?
The InChIKey is NIPADSTYUJSCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O4/c1-2-26-20(25)18-16(10-23)15-9-13(22)7-8-14(15)17(19(18)24)11-3-5-12(21)6-4-11/h3-9,23-24H,2,10H2,1H3.
What are the key properties of ethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate?
ethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate has a molecular weight of 391.25 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4-(4-chlorophenyl)-3-hydroxy-1-(hydroxymethyl)naphthalene-2-carboxylate is sourced from PubChem (CID 90700801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).