[3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate

C27H14Cl4INO4 — CID 3952520

IUPAC[3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(/C=N/c2ccc(I)cc2)c(OC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H14Cl4INO4/c28-16-2-9-21(23(30)11-16)26(34)36-20-8-1-15(14-33-19-6-4-18(32)5-7-19)25(13-20)37-27(35)22-10-3-17(29)12-24(22)31/h1-14H/b33-14+
InChIKeyRYVWSGKTCNKKMX-ZHSUKTGHSA-N
MW685.13 g/mol
LogP9.09
Rot. Bonds6

About [3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate

[3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 3952520) has the molecular formula C27H14Cl4INO4 and a molecular weight of 685.13 g/mol. Its IUPAC name is [3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate
PubChem CID3952520
Molecular FormulaC27H14Cl4INO4
Molecular Weight685.13 g/mol
Exact Mass682.87
IUPAC Name[3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(/C=N/c2ccc(I)cc2)c(OC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H14Cl4INO4/c28-16-2-9-21(23(30)11-16)26(34)36-20-8-1-15(14-33-19-6-4-18(32)5-7-19)25(13-20)37-27(35)22-10-3-17(29)12-24(22)31/h1-14H/b33-14+
InChIKeyRYVWSGKTCNKKMX-ZHSUKTGHSA-N
XLogP9.09
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.13
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-methylphenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 4152133
(3,4-dichlorophenyl) 2,4-dichlorobenzoate
CID 2805035
(4-methanehydrazonoylphenyl) 2,4-dichlorobenzoate
CID 168530505
[4-[(dimethylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3624021
3-(2,4-dichlorobenzoyl)oxybenzoic acid
CID 54854766
[4-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 3098512
[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6270486
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3422845
[4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate
CID 136786487
[1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 171980369
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4101805
1-(2,4-dichlorophenyl)-N-(3,4-dichlorophenyl)methanimine
CID 3629789

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate (CID 3952520) is [3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate is O=C(Oc1ccc(/C=N/c2ccc(I)cc2)c(OC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is RYVWSGKTCNKKMX-ZHSUKTGHSA-N. The full InChI is InChI=1S/C27H14Cl4INO4/c28-16-2-9-21(23(30)11-16)26(34)36-20-8-1-15(14-33-19-6-4-18(32)5-7-19)25(13-20)37-27(35)22-10-3-17(29)12-24(22)31/h1-14H/b33-14+.
What are the key properties of [3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate?
[3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 685.13 g/mol, XLogP of 9.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dichlorobenzoyl)oxy-4-[(4-iodophenyl)iminomethyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3952520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).