[2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate

C25H21NO5 — CID 1012013

IUPAC[2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate
SMILESCOc1ccc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc1OC(=O)C(C)C
InChIInChI=1S/C25H21NO5/c1-15(2)24(27)30-22-14-16(11-12-21(22)29-3)13-20-25(28)31-23(26-20)19-10-6-8-17-7-4-5-9-18(17)19/h4-15H,1-3H3/b20-13+
InChIKeyHOSNSAWVAUJIKN-DEDYPNTBSA-N
MW415.45 g/mol
LogP4.75
Rot. Bonds5

About [2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate

[2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate (PubChem CID 1012013) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate
PubChem CID1012013
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name[2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate
SMILESCOc1ccc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc1OC(=O)C(C)C
InChIInChI=1S/C25H21NO5/c1-15(2)24(27)30-22-14-16(11-12-21(22)29-3)13-20-25(28)31-23(26-20)19-10-6-8-17-7-4-5-9-18(17)19/h4-15H,1-3H3/b20-13+
InChIKeyHOSNSAWVAUJIKN-DEDYPNTBSA-N
XLogP4.75
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-5-[(Z)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] propanoate
CID 1206056
4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 4248810
[5-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 1012578
[2,6-dimethoxy-4-[(Z)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] propanoate
CID 993923
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3912897
[4-[(E)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 1004743
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 19663031
[5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1204836
[2-methoxy-4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate
CID 1012458
[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate
CID 6488448
methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate
CID 1098812
2-naphthalen-1-yl-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 3106315

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate?
The IUPAC name of [2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate (CID 1012013) is [2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate is COc1ccc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc1OC(=O)C(C)C.
What is the InChIKey of [2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate?
The InChIKey is HOSNSAWVAUJIKN-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H21NO5/c1-15(2)24(27)30-22-14-16(11-12-21(22)29-3)13-20-25(28)31-23(26-20)19-10-6-8-17-7-4-5-9-18(17)19/h4-15H,1-3H3/b20-13+.
What are the key properties of [2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate?
[2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate has a molecular weight of 415.45 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 1012013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).