[4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate

C31H19Cl2NO4 — CID 3091571

IUPAC[4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1ccc(-c2cccc(-c3ccc(OC(=O)c4ccccc4Cl)cc3)n2)cc1)c1ccccc1Cl
InChIInChI=1S/C31H19Cl2NO4/c32-26-8-3-1-6-24(26)30(35)37-22-16-12-20(13-17-22)28-10-5-11-29(34-28)21-14-18-23(19-15-21)38-31(36)25-7-2-4-9-27(25)33/h1-19H
InChIKeyDYGJWHSWQMGQSR-UHFFFAOYSA-N
MW540.40 g/mol
LogP8.16
Rot. Bonds6

About [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate

[4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate (PubChem CID 3091571) has the molecular formula C31H19Cl2NO4 and a molecular weight of 540.40 g/mol. Its IUPAC name is [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate
PubChem CID3091571
Molecular FormulaC31H19Cl2NO4
Molecular Weight540.40 g/mol
Exact Mass539.07
IUPAC Name[4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1ccc(-c2cccc(-c3ccc(OC(=O)c4ccccc4Cl)cc3)n2)cc1)c1ccccc1Cl
InChIInChI=1S/C31H19Cl2NO4/c32-26-8-3-1-6-24(26)30(35)37-22-16-12-20(13-17-22)28-10-5-11-29(34-28)21-14-18-23(19-15-21)38-31(36)25-7-2-4-9-27(25)33/h1-19H
InChIKeyDYGJWHSWQMGQSR-UHFFFAOYSA-N
XLogP8.16
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.40
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate
CID 46502111
[4-(hydroxyiminomethyl)phenyl] 2-chlorobenzoate
CID 880858
[4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate
CID 6897896
[4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate
CID 3094932
[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 6124116
(4-methanehydrazonoylphenyl) 2-chlorobenzoate
CID 168530478
(4-phenylphenyl) 2-hydroxybenzoate
CID 19871808
(4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate
CID 71411971
(4-hexoxyphenyl) 2-chlorobenzoate
CID 4230058
diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate
CID 154094217
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
(4-methylphenyl) 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
CID 5159721

Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate (CID 3091571) is [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate is O=C(Oc1ccc(-c2cccc(-c3ccc(OC(=O)c4ccccc4Cl)cc3)n2)cc1)c1ccccc1Cl.
What is the InChIKey of [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate?
The InChIKey is DYGJWHSWQMGQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19Cl2NO4/c32-26-8-3-1-6-24(26)30(35)37-22-16-12-20(13-17-22)28-10-5-11-29(34-28)21-14-18-23(19-15-21)38-31(36)25-7-2-4-9-27(25)33/h1-19H.
What are the key properties of [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate?
[4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate has a molecular weight of 540.40 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 3091571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).