methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate

C22H14Cl2O4 — CID 10409472

IUPACmethyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C22H14Cl2O4/c1-28-22(27)16-8-6-14(7-9-16)20(25)13-2-4-15(5-3-13)21(26)17-10-11-18(23)19(24)12-17/h2-12H,1H3
InChIKeyNCBABXUMGLZDEA-UHFFFAOYSA-N
MW413.26 g/mol
LogP5.24
Rot. Bonds5

About methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate

methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate (PubChem CID 10409472) has the molecular formula C22H14Cl2O4 and a molecular weight of 413.26 g/mol. Its IUPAC name is methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
PubChem CID10409472
Molecular FormulaC22H14Cl2O4
Molecular Weight413.26 g/mol
Exact Mass412.03
IUPAC Namemethyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C22H14Cl2O4/c1-28-22(27)16-8-6-14(7-9-16)20(25)13-2-4-15(5-3-13)21(26)17-10-11-18(23)19(24)12-17/h2-12H,1H3
InChIKeyNCBABXUMGLZDEA-UHFFFAOYSA-N
XLogP5.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.26
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dichlorophenyl)-(4-methoxyphenyl)methanone
CID 2758123
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
[4-(3,4-dichlorobenzoyl)phenyl] acetate
CID 24723041
methyl 3-(4-chlorobenzoyl)benzoate
CID 15984758
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
(3,4-dichlorophenyl)-(6-methoxynaphthalen-2-yl)methanone
CID 146007325
(3,4-dichlorophenyl)-(3,5-dimethylphenyl)methanone
CID 2758091
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
methyl 4-(2-chloro-4-fluorobenzoyl)benzoate
CID 175059139
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
methyl 4-[(Z)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]benzoate
CID 8001515

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate?
The IUPAC name of methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate (CID 10409472) is methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate.
What is the SMILES notation for methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate?
The canonical SMILES for methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate is COC(=O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1.
What is the InChIKey of methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate?
The InChIKey is NCBABXUMGLZDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2O4/c1-28-22(27)16-8-6-14(7-9-16)20(25)13-2-4-15(5-3-13)21(26)17-10-11-18(23)19(24)12-17/h2-12H,1H3.
What are the key properties of methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate?
methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate has a molecular weight of 413.26 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate is sourced from PubChem (CID 10409472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).