(5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate

C22H12Cl2O3 — CID 87755964

IUPAC(5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate
SMILESO=C(OC(=O)c1cccc2c(Cl)cccc12)c1cccc2c(Cl)cccc12
InChIInChI=1S/C22H12Cl2O3/c23-19-11-3-5-13-15(19)7-1-9-17(13)21(25)27-22(26)18-10-2-8-16-14(18)6-4-12-20(16)24/h1-12H
InChIKeyIQXCRYVVKCSNOW-UHFFFAOYSA-N
MW395.24 g/mol
LogP6.30
Rot. Bonds2

About (5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate

(5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate (PubChem CID 87755964) has the molecular formula C22H12Cl2O3 and a molecular weight of 395.24 g/mol. Its IUPAC name is (5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate
PubChem CID87755964
Molecular FormulaC22H12Cl2O3
Molecular Weight395.24 g/mol
Exact Mass394.02
IUPAC Name(5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate
SMILESO=C(OC(=O)c1cccc2c(Cl)cccc12)c1cccc2c(Cl)cccc12
InChIInChI=1S/C22H12Cl2O3/c23-19-11-3-5-13-15(19)7-1-9-17(13)21(25)27-22(26)18-10-2-8-16-14(18)6-4-12-20(16)24/h1-12H
InChIKeyIQXCRYVVKCSNOW-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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Related Compounds

(4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate
CID 57061694
(2,3-dichlorobenzoyl) 2,3-dichlorobenzoate
CID 20714991
[(Z)-2-(2-chlorobenzoyl)oxy-1,2-bis(2-chlorophenyl)ethenyl] 2-chlorobenzoate
CID 11284367
(2-bromobenzoyl) 2-chlorobenzoate
CID 88812522
methyl 2-[(5-chloronaphthalene-1-carbonyl)amino]benzoate
CID 17102102
naphthalene-1-carbonyl 5-aminonaphthalene-1-carboxylate
CID 174648773
5-chloro-N,N-diethylnaphthalene-1-carboxamide
CID 50850160
(4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate
CID 57234554
5-chloro-N-(2,6-dimethylphenyl)naphthalene-1-carboxamide
CID 2993699
5-chloro-N-(3,5-dichlorophenyl)naphthalene-1-carboxamide
CID 17102050
5-chloro-N-(4-methoxyphenyl)naphthalene-1-carboxamide
CID 17101907
propan-2-yl 4-[(5-chloronaphthalene-1-carbonyl)amino]benzoate
CID 17358321

Frequently Asked Questions

What is the IUPAC name of (5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate?
The IUPAC name of (5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate (CID 87755964) is (5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate.
What is the SMILES notation for (5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate?
The canonical SMILES for (5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate is O=C(OC(=O)c1cccc2c(Cl)cccc12)c1cccc2c(Cl)cccc12.
What is the InChIKey of (5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate?
The InChIKey is IQXCRYVVKCSNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2O3/c23-19-11-3-5-13-15(19)7-1-9-17(13)21(25)27-22(26)18-10-2-8-16-14(18)6-4-12-20(16)24/h1-12H.
What are the key properties of (5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate?
(5-chloronaphthalene-1-carbonyl) 5-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 (5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate is sourced from PubChem (CID 87755964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).