[2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate

C25H18N2O7 — CID 19664723

IUPAC[2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
SMILESCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C25H18N2O7/c1-15-6-3-4-9-19(15)24(28)33-21-11-10-16(13-22(21)32-2)12-20-25(29)34-23(26-20)17-7-5-8-18(14-17)27(30)31/h3-14H,1-2H3/b20-12-
InChIKeyYUQGNHLJAKCZCS-NDENLUEZSA-N
MW458.43 g/mol
LogP4.48
Rot. Bonds6

About [2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate

[2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 19664723) has the molecular formula C25H18N2O7 and a molecular weight of 458.43 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
PubChem CID19664723
Molecular FormulaC25H18N2O7
Molecular Weight458.43 g/mol
Exact Mass458.11
IUPAC Name[2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
SMILESCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C25H18N2O7/c1-15-6-3-4-9-19(15)24(28)33-21-11-10-16(13-22(21)32-2)12-20-25(29)34-23(26-20)17-7-5-8-18(14-17)27(30)31/h3-14H,1-2H3/b20-12-
InChIKeyYUQGNHLJAKCZCS-NDENLUEZSA-N
XLogP4.48
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 1290887
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2933466
[4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 139030156
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2399095
[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4691737
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2179555
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126198913
[2-methoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19673485
[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 2299759
[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126196153
[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 19672020
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate
CID 126012806

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate (CID 19664723) is [2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate is COc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)ccc1OC(=O)c1ccccc1C.
What is the InChIKey of [2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
The InChIKey is YUQGNHLJAKCZCS-NDENLUEZSA-N. The full InChI is InChI=1S/C25H18N2O7/c1-15-6-3-4-9-19(15)24(28)33-21-11-10-16(13-22(21)32-2)12-20-25(29)34-23(26-20)17-7-5-8-18(14-17)27(30)31/h3-14H,1-2H3/b20-12-.
What are the key properties of [2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
[2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 458.43 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 19664723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).