bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate

C26H16Cl2O4 — CID 70542824

IUPACbis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate
SMILESO=C(Oc1ccccc1Cl)c1ccc(C(=O)Oc2ccccc2Cl)c(-c2ccccc2)c1
InChIInChI=1S/C26H16Cl2O4/c27-21-10-4-6-12-23(21)31-25(29)18-14-15-19(20(16-18)17-8-2-1-3-9-17)26(30)32-24-13-7-5-11-22(24)28/h1-16H
InChIKeyFWILNLYWCVHCKU-UHFFFAOYSA-N
MW463.32 g/mol
LogP7.10
Rot. Bonds5

About bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate

bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate (PubChem CID 70542824) has the molecular formula C26H16Cl2O4 and a molecular weight of 463.32 g/mol. Its IUPAC name is bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate
PubChem CID70542824
Molecular FormulaC26H16Cl2O4
Molecular Weight463.32 g/mol
Exact Mass462.04
IUPAC Namebis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate
SMILESO=C(Oc1ccccc1Cl)c1ccc(C(=O)Oc2ccccc2Cl)c(-c2ccccc2)c1
InChIInChI=1S/C26H16Cl2O4/c27-21-10-4-6-12-23(21)31-25(29)18-14-15-19(20(16-18)17-8-2-1-3-9-17)26(30)32-24-13-7-5-11-22(24)28/h1-16H
InChIKeyFWILNLYWCVHCKU-UHFFFAOYSA-N
XLogP7.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.32
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diphenyl 2-phenylbenzene-1,4-dicarboxylate
CID 67591432
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
(2-chlorophenyl) 4-bromobenzoate
CID 530842
(2-chlorophenyl) 5-chloro-2-hydroxybenzoate
CID 71318938
(2-chlorophenyl) 4-ethylbenzoate
CID 583746
(2-chlorophenyl) 4-(2-phenylpropan-2-yl)benzoate
CID 22994708
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
(2-chlorophenyl) 2,4-dimethoxybenzoate
CID 2366254
(2-chlorophenyl) 1,3-benzothiazole-6-carboxylate
CID 18075207
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
(4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate
CID 68529693

Frequently Asked Questions

What is the IUPAC name of bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate?
The IUPAC name of bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate (CID 70542824) is bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate?
The canonical SMILES for bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate is O=C(Oc1ccccc1Cl)c1ccc(C(=O)Oc2ccccc2Cl)c(-c2ccccc2)c1.
What is the InChIKey of bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate?
The InChIKey is FWILNLYWCVHCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2O4/c27-21-10-4-6-12-23(21)31-25(29)18-14-15-19(20(16-18)17-8-2-1-3-9-17)26(30)32-24-13-7-5-11-22(24)28/h1-16H.
What are the key properties of bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate?
bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate has a molecular weight of 463.32 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 70542824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).