(4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate

C22H12Cl2O3 — CID 57061694

IUPAC(4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate
SMILESO=C(OC(=O)c1ccc(Cl)c2ccccc12)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C22H12Cl2O3/c23-19-11-9-17(13-5-1-3-7-15(13)19)21(25)27-22(26)18-10-12-20(24)16-8-4-2-6-14(16)18/h1-12H
InChIKeyMDGURPHVPGHPQG-UHFFFAOYSA-N
MW395.24 g/mol
LogP6.30
Rot. Bonds2

About (4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate

(4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate (PubChem CID 57061694) has the molecular formula C22H12Cl2O3 and a molecular weight of 395.24 g/mol. Its IUPAC name is (4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate
PubChem CID57061694
Molecular FormulaC22H12Cl2O3
Molecular Weight395.24 g/mol
Exact Mass394.02
IUPAC Name(4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate
SMILESO=C(OC(=O)c1ccc(Cl)c2ccccc12)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C22H12Cl2O3/c23-19-11-9-17(13-5-1-3-7-15(13)19)21(25)27-22(26)18-10-12-20(24)16-8-4-2-6-14(16)18/h1-12H
InChIKeyMDGURPHVPGHPQG-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

(5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate
CID 87755964
(4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate
CID 57234554
methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate
CID 112616492
1-(4-chloronaphthalen-1-yl)-2,2-dimethylpropan-1-one
CID 79601820
1-(4-chloronaphthalen-1-yl)-2,2-difluoroethanone
CID 103513654
(4-ethoxynaphthalene-1-carbonyl) 4-ethoxynaphthalene-1-carboxylate
CID 88736257
(4-chloronaphthalen-1-yl)-(furan-2-yl)methanone
CID 79601314
(2-chloro-4-fluorophenyl)-(4-chloronaphthalen-1-yl)methanone
CID 79591394
(2-chloro-4-phenylbenzoyl) 2-chloro-4-phenylbenzoate
CID 54281074
1-(4-chloronaphthalen-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206734
(4-chloronaphthalen-1-yl)-(2,4-dimethylphenyl)methanone
CID 79591122
4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 79597299

Frequently Asked Questions

What is the IUPAC name of (4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate?
The IUPAC name of (4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate (CID 57061694) is (4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate.
What is the SMILES notation for (4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate?
The canonical SMILES for (4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate is O=C(OC(=O)c1ccc(Cl)c2ccccc12)c1ccc(Cl)c2ccccc12.
What is the InChIKey of (4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate?
The InChIKey is MDGURPHVPGHPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2O3/c23-19-11-9-17(13-5-1-3-7-15(13)19)21(25)27-22(26)18-10-12-20(24)16-8-4-2-6-14(16)18/h1-12H.
What are the key properties of (4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate?
(4-chloronaphthalene-1-carbonyl) 4-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 (4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate is sourced from PubChem (CID 57061694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).