2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol

C25H22Cl2O6 — CID 70637232

IUPAC2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol
SMILESCc1ccc(Cl)cc1C(=O)c1cccc(C(=O)O)c1C(=O)c1cc(Cl)ccc1C.OCCO
InChIInChI=1S/C23H16Cl2O4.C2H6O2/c1-12-6-8-14(24)10-18(12)21(26)16-4-3-5-17(23(28)29)20(16)22(27)19-11-15(25)9-7-13(19)2;3-1-2-4/h3-11H,1-2H3,(H,28,29);3-4H,1-2H2
InChIKeyPLRPKXGTQQJRIZ-UHFFFAOYSA-N
MW489.35 g/mol
LogP4.74
Rot. Bonds6

About 2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol

2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol (PubChem CID 70637232) has the molecular formula C25H22Cl2O6 and a molecular weight of 489.35 g/mol. Its IUPAC name is 2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol.

Molecular Properties

Compound Name2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol
PubChem CID70637232
Molecular FormulaC25H22Cl2O6
Molecular Weight489.35 g/mol
Exact Mass488.08
IUPAC Name2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol
SMILESCc1ccc(Cl)cc1C(=O)c1cccc(C(=O)O)c1C(=O)c1cc(Cl)ccc1C.OCCO
InChIInChI=1S/C23H16Cl2O4.C2H6O2/c1-12-6-8-14(24)10-18(12)21(26)16-4-3-5-17(23(28)29)20(16)22(27)19-11-15(25)9-7-13(19)2;3-1-2-4/h3-11H,1-2H3,(H,28,29);3-4H,1-2H2
InChIKeyPLRPKXGTQQJRIZ-UHFFFAOYSA-N
XLogP4.74
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid
CID 70637233
2-(5-chloro-2-hydroxybenzoyl)-3-methylbenzoic acid
CID 154572941
(2-chloro-3-fluorophenyl)-(5-chloro-2-methylphenyl)methanone
CID 146005923
5-chloro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 115532800
(5-chloro-2-hydroxyphenyl)-(2-methylphenyl)methanone
CID 21463072
5-chloro-N-cyclopropyl-2-methylbenzamide;5-chloro-2-methylbenzoic acid
CID 159378418
(5-chloro-2-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 115814244
5-chloro-N-hydroxy-2-methylbenzamide
CID 82883226
2-[(5-chloro-2-methylbenzoyl)-methylamino]benzoic acid
CID 82877765
2-[(5-chloro-2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 82881193
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 115811210
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylbenzoic acid
CID 82877012

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol?
The IUPAC name of 2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol (CID 70637232) is 2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol.
What is the SMILES notation for 2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol?
The canonical SMILES for 2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol is Cc1ccc(Cl)cc1C(=O)c1cccc(C(=O)O)c1C(=O)c1cc(Cl)ccc1C.OCCO.
What is the InChIKey of 2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol?
The InChIKey is PLRPKXGTQQJRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2O4.C2H6O2/c1-12-6-8-14(24)10-18(12)21(26)16-4-3-5-17(23(28)29)20(16)22(27)19-11-15(25)9-7-13(19)2;3-1-2-4/h3-11H,1-2H3,(H,28,29);3-4H,1-2H2.
What are the key properties of 2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol?
2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol has a molecular weight of 489.35 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(5-chloro-2-methylbenzoyl)benzoic acid;ethane-1,2-diol is sourced from PubChem (CID 70637232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).