4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one

C30H21ClN2O6 — CID 3115200

IUPAC4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=NC1=Cc1ccc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C30H21ClN2O6/c31-26-16-23(33(35)36)12-14-25(26)29-32-27(30(34)39-29)15-22-11-13-24(37-18-20-7-3-1-4-8-20)17-28(22)38-19-21-9-5-2-6-10-21/h1-17H,18-19H2
InChIKeyRTISKHLGWKIKDI-UHFFFAOYSA-N
MW540.96 g/mol
LogP6.75
Rot. Bonds9

About 4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one

4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 3115200) has the molecular formula C30H21ClN2O6 and a molecular weight of 540.96 g/mol. Its IUPAC name is 4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID3115200
Molecular FormulaC30H21ClN2O6
Molecular Weight540.96 g/mol
Exact Mass540.11
IUPAC Name4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=NC1=Cc1ccc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C30H21ClN2O6/c31-26-16-23(33(35)36)12-14-25(26)29-32-27(30(34)39-29)15-22-11-13-24(37-18-20-7-3-1-4-8-20)17-28(22)38-19-21-9-5-2-6-10-21/h1-17H,18-19H2
InChIKeyRTISKHLGWKIKDI-UHFFFAOYSA-N
XLogP6.75
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.96
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674252
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674120
4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 2875249
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674262
(4Z)-4-[[3-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 19674228
4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 4237351
(4Z)-2-(2,4-dichlorophenyl)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670294
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672180
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674133
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19674253
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19674197
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674254

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (CID 3115200) is 4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=NC1=Cc1ccc(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is RTISKHLGWKIKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClN2O6/c31-26-16-23(33(35)36)12-14-25(26)29-32-27(30(34)39-29)15-22-11-13-24(37-18-20-7-3-1-4-8-20)17-28(22)38-19-21-9-5-2-6-10-21/h1-17H,18-19H2.
What are the key properties of 4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 540.96 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3115200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).