[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate

C23H12Cl2INO4 — CID 19673948

IUPAC[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C1OC(c2cc(I)ccc2Cl)=N/C1=C\c1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C23H12Cl2INO4/c24-18-4-2-1-3-16(18)22(28)30-15-8-5-13(6-9-15)11-20-23(29)31-21(27-20)17-12-14(26)7-10-19(17)25/h1-12H/b20-11-
InChIKeyYFESXZDEQXRGRP-JAIQZWGSSA-N
MW564.16 g/mol
LogP6.16
Rot. Bonds4

About [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate

[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 19673948) has the molecular formula C23H12Cl2INO4 and a molecular weight of 564.16 g/mol. Its IUPAC name is [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID19673948
Molecular FormulaC23H12Cl2INO4
Molecular Weight564.16 g/mol
Exact Mass562.92
IUPAC Name[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C1OC(c2cc(I)ccc2Cl)=N/C1=C\c1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C23H12Cl2INO4/c24-18-4-2-1-3-16(18)22(28)30-15-8-5-13(6-9-15)11-20-23(29)31-21(27-20)17-12-14(26)7-10-19(17)25/h1-12H/b20-11-
InChIKeyYFESXZDEQXRGRP-JAIQZWGSSA-N
XLogP6.16
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.16
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19672998
methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 1041307
2-(2-chlorophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 1270629
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3089569
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 3579518
[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate
CID 19673976
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 21216667
(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 19673561
2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3095641
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 2894733
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 126010360
(4Z)-2-(2-chloro-5-iodophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 19673559

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate (CID 19673948) is [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate is O=C1OC(c2cc(I)ccc2Cl)=N/C1=C\c1ccc(OC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is YFESXZDEQXRGRP-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H12Cl2INO4/c24-18-4-2-1-3-16(18)22(28)30-15-8-5-13(6-9-15)11-20-23(29)31-21(27-20)17-12-14(26)7-10-19(17)25/h1-12H/b20-11-.
What are the key properties of [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 564.16 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 19673948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).