(1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate

C21H12Cl4O2 — CID 101140266

IUPAC(1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate
SMILESO=C(OC1c2c(Cl)cccc2Cc2cccc(Cl)c21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H12Cl4O2/c22-13-7-8-14(17(25)10-13)21(26)27-20-18-11(3-1-5-15(18)23)9-12-4-2-6-16(24)19(12)20/h1-8,10,20H,9H2
InChIKeyHYYAEDYFYIJMSU-UHFFFAOYSA-N
MW438.14 g/mol
LogP7.15
Rot. Bonds2

About (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate

(1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate (PubChem CID 101140266) has the molecular formula C21H12Cl4O2 and a molecular weight of 438.14 g/mol. Its IUPAC name is (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate.

Molecular Properties

Compound Name(1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate
PubChem CID101140266
Molecular FormulaC21H12Cl4O2
Molecular Weight438.14 g/mol
Exact Mass435.96
IUPAC Name(1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate
SMILESO=C(OC1c2c(Cl)cccc2Cc2cccc(Cl)c21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H12Cl4O2/c22-13-7-8-14(17(25)10-13)21(26)27-20-18-11(3-1-5-15(18)23)9-12-4-2-6-16(24)19(12)20/h1-8,10,20H,9H2
InChIKeyHYYAEDYFYIJMSU-UHFFFAOYSA-N
XLogP7.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.14
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 2740457
Methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
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
6-Chloro-3,4-diphenyl-1h-isochromen-1-one
CID 16119917
(4-Chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate
CID 57061694
4,5-Dichloronaphthalic anhydride
CID 57151183
Chloronaphthalic anhydride
CID 87755687
Dichloronaphthalic anhydride
CID 88665331
3'-(2,4-Dichlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 134952815
Ethyl 6-chloro-2-naphthoate
CID 140228917
3,4-Bis(4-chlorophenyl)isochromen-1-one
CID 154713912

Frequently Asked Questions

What is the IUPAC name of (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate?
The IUPAC name of (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate (CID 101140266) is (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate.
What is the SMILES notation for (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate?
The canonical SMILES for (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate is O=C(OC1c2c(Cl)cccc2Cc2cccc(Cl)c21)c1ccc(Cl)cc1Cl.
What is the InChIKey of (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate?
The InChIKey is HYYAEDYFYIJMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl4O2/c22-13-7-8-14(17(25)10-13)21(26)27-20-18-11(3-1-5-15(18)23)9-12-4-2-6-16(24)19(12)20/h1-8,10,20H,9H2.
What are the key properties of (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate?
(1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate has a molecular weight of 438.14 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,8-dichloro-9,10-dihydroanthracen-9-yl) 2,4-dichlorobenzoate is sourced from PubChem (CID 101140266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).