[4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate

C20H13BrClNO2 — CID 22216795

IUPAC[4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate
SMILES[H]/N=C(\c1ccc(Br)cc1)c1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H13BrClNO2/c21-15-9-5-13(6-10-15)19(23)14-7-11-16(12-8-14)25-20(24)17-3-1-2-4-18(17)22/h1-12,23H/b23-19+
InChIKeyKSGRVSIWCVTTPR-FCDQGJHFSA-N
MW414.69 g/mol
LogP5.74
Rot. Bonds4

About [4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate

[4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate (PubChem CID 22216795) has the molecular formula C20H13BrClNO2 and a molecular weight of 414.69 g/mol. Its IUPAC name is [4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate
PubChem CID22216795
Molecular FormulaC20H13BrClNO2
Molecular Weight414.69 g/mol
Exact Mass412.98
IUPAC Name[4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate
SMILES[H]/N=C(\c1ccc(Br)cc1)c1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H13BrClNO2/c21-15-9-5-13(6-10-15)19(23)14-7-11-16(12-8-14)25-20(24)17-3-1-2-4-18(17)22/h1-12,23H/b23-19+
InChIKeyKSGRVSIWCVTTPR-FCDQGJHFSA-N
XLogP5.74
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.69
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 6124116
(2-chlorophenyl) 4-bromobenzoate
CID 530842
1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate
CID 6425855
(4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate
CID 7956906
[4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate
CID 3091571
[4-(hydroxyiminomethyl)phenyl] 2-chlorobenzoate
CID 880858
[4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate
CID 6897896
(4-carbamimidoylphenyl) 2-fluorobenzoate
CID 10445218
(4-methanehydrazonoylphenyl) 2-chlorobenzoate
CID 168530478
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523
naphthalen-2-yl 5-bromo-2-chlorobenzoate
CID 7926818
(3,4-dichlorophenyl) 2-bromobenzoate
CID 532491

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate?
The IUPAC name of [4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate (CID 22216795) is [4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate is [H]/N=C(\c1ccc(Br)cc1)c1ccc(OC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate?
The InChIKey is KSGRVSIWCVTTPR-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H13BrClNO2/c21-15-9-5-13(6-10-15)19(23)14-7-11-16(12-8-14)25-20(24)17-3-1-2-4-18(17)22/h1-12,23H/b23-19+.
What are the key properties of [4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate?
[4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate has a molecular weight of 414.69 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromobenzenecarboximidoyl)phenyl] 2-chlorobenzoate is sourced from PubChem (CID 22216795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).