(2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate

C22H12Cl2O3 — CID 87755687

IUPAC(2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate
SMILESO=C(OC(=O)c1c(Cl)ccc2ccccc12)c1c(Cl)ccc2ccccc12
InChIInChI=1S/C22H12Cl2O3/c23-17-11-9-13-5-1-3-7-15(13)19(17)21(25)27-22(26)20-16-8-4-2-6-14(16)10-12-18(20)24/h1-12H
InChIKeyUYKMUCOPNRSDQV-UHFFFAOYSA-N
MW395.24 g/mol
LogP6.30
Rot. Bonds2

About (2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate

(2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate (PubChem CID 87755687) has the molecular formula C22H12Cl2O3 and a molecular weight of 395.24 g/mol. Its IUPAC name is (2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate
PubChem CID87755687
Molecular FormulaC22H12Cl2O3
Molecular Weight395.24 g/mol
Exact Mass394.02
IUPAC Name(2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate
SMILESO=C(OC(=O)c1c(Cl)ccc2ccccc12)c1c(Cl)ccc2ccccc12
InChIInChI=1S/C22H12Cl2O3/c23-17-11-9-13-5-1-3-7-15(13)19(17)21(25)27-22(26)20-16-8-4-2-6-14(16)10-12-18(20)24/h1-12H
InChIKeyUYKMUCOPNRSDQV-UHFFFAOYSA-N
XLogP6.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.24
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate?
The IUPAC name of (2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate (CID 87755687) is (2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate.
What is the SMILES notation for (2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate?
The canonical SMILES for (2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate is O=C(OC(=O)c1c(Cl)ccc2ccccc12)c1c(Cl)ccc2ccccc12.
What is the InChIKey of (2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate?
The InChIKey is UYKMUCOPNRSDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2O3/c23-17-11-9-13-5-1-3-7-15(13)19(17)21(25)27-22(26)20-16-8-4-2-6-14(16)10-12-18(20)24/h1-12H.
What are the key properties of (2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate?
(2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate has a molecular weight of 395.24 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloronaphthalene-1-carbonyl) 2-chloronaphthalene-1-carboxylate is sourced from PubChem (CID 87755687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).