methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate

C26H19ClO2 — CID 71713147

IUPACmethyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(Cl)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H19ClO2/c1-29-26(28)24-12-10-22(11-13-24)20-4-2-18(3-5-20)19-6-8-21(9-7-19)23-14-16-25(27)17-15-23/h2-17H,1H3
InChIKeyBIXAFSLPFKKNPS-UHFFFAOYSA-N
MW398.89 g/mol
LogP7.13
Rot. Bonds4

About methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate

methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate (PubChem CID 71713147) has the molecular formula C26H19ClO2 and a molecular weight of 398.89 g/mol. Its IUPAC name is methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
PubChem CID71713147
Molecular FormulaC26H19ClO2
Molecular Weight398.89 g/mol
Exact Mass398.11
IUPAC Namemethyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(Cl)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H19ClO2/c1-29-26(28)24-12-10-22(11-13-24)20-4-2-18(3-5-20)19-6-8-21(9-7-19)23-14-16-25(27)17-15-23/h2-17H,1H3
InChIKeyBIXAFSLPFKKNPS-UHFFFAOYSA-N
XLogP7.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
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CID 4943503
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
methyl 4-(4-chlorophenyl)-3-methylbenzoate
CID 58610225
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate
CID 176827252
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[[2-(4-chlorophenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
CID 20917329
methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate
CID 171057424
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate (CID 71713147) is methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(Cl)cc4)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate?
The InChIKey is BIXAFSLPFKKNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClO2/c1-29-26(28)24-12-10-22(11-13-24)20-4-2-18(3-5-20)19-6-8-21(9-7-19)23-14-16-25(27)17-15-23/h2-17H,1H3.
What are the key properties of methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate?
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate has a molecular weight of 398.89 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate is sourced from PubChem (CID 71713147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).