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

C27H22ClNO5 — CID 126010360

IUPAC[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4Cl)cc3)C(=O)O2)cc1
InChIInChI=1S/C27H22ClNO5/c1-2-3-16-32-20-14-10-19(11-15-20)25-29-24(27(31)34-25)17-18-8-12-21(13-9-18)33-26(30)22-6-4-5-7-23(22)28/h4-15,17H,2-3,16H2,1H3/b24-17-
InChIKeyKSNNZALRCDHKKS-ULJHMMPZSA-N
MW475.93 g/mol
LogP6.08
Rot. Bonds8

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

[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 126010360) has the molecular formula C27H22ClNO5 and a molecular weight of 475.93 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID126010360
Molecular FormulaC27H22ClNO5
Molecular Weight475.93 g/mol
Exact Mass475.12
IUPAC Name[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4Cl)cc3)C(=O)O2)cc1
InChIInChI=1S/C27H22ClNO5/c1-2-3-16-32-20-14-10-19(11-15-20)25-29-24(27(31)34-25)17-18-8-12-21(13-9-18)33-26(30)22-6-4-5-7-23(22)28/h4-15,17H,2-3,16H2,1H3/b24-17-
InChIKeyKSNNZALRCDHKKS-ULJHMMPZSA-N
XLogP6.08
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 9313562
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668255
(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126010658
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
[4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 19668734
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 2931630
2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3325334
[2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6737568

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate (CID 126010360) is [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate is CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4Cl)cc3)C(=O)O2)cc1.
What is the InChIKey of [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is KSNNZALRCDHKKS-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H22ClNO5/c1-2-3-16-32-20-14-10-19(11-15-20)25-29-24(27(31)34-25)17-18-8-12-21(13-9-18)33-26(30)22-6-4-5-7-23(22)28/h4-15,17H,2-3,16H2,1H3/b24-17-.
What are the key properties of [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 475.93 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 126010360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).