(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

C19H11Cl3O4 — CID 16556459

IUPAC(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCC1CC1(Cl)Cl)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H11Cl3O4/c20-15-13(18(25)26-8-9-7-19(9,21)22)6-5-12-14(15)17(24)11-4-2-1-3-10(11)16(12)23/h1-6,9H,7-8H2
InChIKeyNKFCHXOFNDAZOP-UHFFFAOYSA-N
MW409.65 g/mol
LogP4.47
Rot. Bonds3

About (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 16556459) has the molecular formula C19H11Cl3O4 and a molecular weight of 409.65 g/mol. Its IUPAC name is (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID16556459
Molecular FormulaC19H11Cl3O4
Molecular Weight409.65 g/mol
Exact Mass407.97
IUPAC Name(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCC1CC1(Cl)Cl)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H11Cl3O4/c20-15-13(18(25)26-8-9-7-19(9,21)22)6-5-12-14(15)17(24)11-4-2-1-3-10(11)16(12)23/h1-6,9H,7-8H2
InChIKeyNKFCHXOFNDAZOP-UHFFFAOYSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.65
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Chloranyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid
CID 19033907
1-Chloro-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid
CID 222227
Ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 2740457
ethyl (6E)-6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 5703371
10,20-Dichloro-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione
CID 11202125
Anthraquinone-2-carboxylic-allyl ester
CID 59816781
1,4-Dichloroanthraquinone-2,3-dicarboxylic
CID 129769391
5,8-Dichloro-9,10-dihydro-9,10-dioxo-2-anthroic acid
CID 87406
Methyl 2-chloro-3-(cyclopropanecarbonyl)-4-(2,2-difluoroethyl)benzoate
CID 179047006
Methyl 2,3,4-trichloro-9,10-dioxoanthracene-1-carboxylate
CID 154111298
3-(7,7-Dichloro-2,4-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl)propyl benzoate
CID 14363361
Ethyl 2-benzoyl-3-chlorobenzoate
CID 91665548

Frequently Asked Questions

What is the IUPAC name of (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 16556459) is (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate is O=C(OCC1CC1(Cl)Cl)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O.
What is the InChIKey of (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is NKFCHXOFNDAZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl3O4/c20-15-13(18(25)26-8-9-7-19(9,21)22)6-5-12-14(15)17(24)11-4-2-1-3-10(11)16(12)23/h1-6,9H,7-8H2.
What are the key properties of (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 409.65 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 16556459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).