4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid

C28H20Cl2O5 — CID 54042126

IUPAC4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid
SMILESO=C(O)c1cc(OCc2ccccc2)c(C(=O)c2c(Cl)cccc2Cl)c(OCc2ccccc2)c1
InChIInChI=1S/C28H20Cl2O5/c29-21-12-7-13-22(30)25(21)27(31)26-23(34-16-18-8-3-1-4-9-18)14-20(28(32)33)15-24(26)35-17-19-10-5-2-6-11-19/h1-15H,16-17H2,(H,32,33)
InChIKeyLNCBFLVWQYGPPU-UHFFFAOYSA-N
MW507.37 g/mol
LogP7.08
Rot. Bonds9

About 4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid

4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid (PubChem CID 54042126) has the molecular formula C28H20Cl2O5 and a molecular weight of 507.37 g/mol. Its IUPAC name is 4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid.

Molecular Properties

Compound Name4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid
PubChem CID54042126
Molecular FormulaC28H20Cl2O5
Molecular Weight507.37 g/mol
Exact Mass506.07
IUPAC Name4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid
SMILESO=C(O)c1cc(OCc2ccccc2)c(C(=O)c2c(Cl)cccc2Cl)c(OCc2ccccc2)c1
InChIInChI=1S/C28H20Cl2O5/c29-21-12-7-13-22(30)25(21)27(31)26-23(34-16-18-8-3-1-4-9-18)14-20(28(32)33)15-24(26)35-17-19-10-5-2-6-11-19/h1-15H,16-17H2,(H,32,33)
InChIKeyLNCBFLVWQYGPPU-UHFFFAOYSA-N
XLogP7.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.37
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
4-chloro-3-(2-phenylmethoxyphenyl)benzoic acid
CID 53228674
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
[4-[(2-chlorophenoxy)methyl]phenyl]-phenylmethanone
CID 1265675
(2-chloro-6-methoxyphenyl)-(3,4-dimethoxy-6-methyl-2-phenylmethoxyphenyl)methanone
CID 15430946
8-methyl-4-phenylmethoxynaphthalene-2-carboxylic acid
CID 118562139
2-(2,5-dichloro-4-phenylmethoxyphenyl)acetic acid
CID 5002950
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178
6-bromo-2-chloro-3-phenylmethoxybenzoic acid
CID 146035320
(2-chloro-6-methoxyphenyl)-[2,4,6-tris(phenylmethoxy)phenyl]phosphanylmethanone
CID 18515179
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid?
The IUPAC name of 4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid (CID 54042126) is 4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid.
What is the SMILES notation for 4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid?
The canonical SMILES for 4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid is O=C(O)c1cc(OCc2ccccc2)c(C(=O)c2c(Cl)cccc2Cl)c(OCc2ccccc2)c1.
What is the InChIKey of 4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid?
The InChIKey is LNCBFLVWQYGPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2O5/c29-21-12-7-13-22(30)25(21)27(31)26-23(34-16-18-8-3-1-4-9-18)14-20(28(32)33)15-24(26)35-17-19-10-5-2-6-11-19/h1-15H,16-17H2,(H,32,33).
What are the key properties of 4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid?
4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid has a molecular weight of 507.37 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid is sourced from PubChem (CID 54042126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).