2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one

C19H17ClN2O3 — CID 6974427

IUPAC2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one
SMILESCOc1cccc(C/N=C(\C)C2N=C(c3ccc(Cl)cc3)OC2=O)c1
InChIInChI=1S/C19H17ClN2O3/c1-12(21-11-13-4-3-5-16(10-13)24-2)17-19(23)25-18(22-17)14-6-8-15(20)9-7-14/h3-10,17H,11H2,1-2H3/b21-12+
InChIKeyCVPFSUQJJWKGDL-CIAFOILYSA-N
MW356.81 g/mol
LogP3.68
Rot. Bonds5

About 2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one

2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one (PubChem CID 6974427) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one
PubChem CID6974427
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one
SMILESCOc1cccc(C/N=C(\C)C2N=C(c3ccc(Cl)cc3)OC2=O)c1
InChIInChI=1S/C19H17ClN2O3/c1-12(21-11-13-4-3-5-16(10-13)24-2)17-19(23)25-18(22-17)14-6-8-15(20)9-7-14/h3-10,17H,11H2,1-2H3/b21-12+
InChIKeyCVPFSUQJJWKGDL-CIAFOILYSA-N
XLogP3.68
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-4-(N-heptyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one
CID 9496808
2-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 687081
3,4-dichloro-N'-[(3-methoxyphenyl)methyl]benzenecarboximidamide
CID 20706423
bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid
CID 43810780
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
(2R)-2-(4-chlorophenyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 94072938
1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111026358
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250781
1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111132156
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111249191
4-chloro-N-[(3-methoxyphenyl)methyl]aniline
CID 4681221
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 31129926

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one (CID 6974427) is 2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one is COc1cccc(C/N=C(\C)C2N=C(c3ccc(Cl)cc3)OC2=O)c1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one?
The InChIKey is CVPFSUQJJWKGDL-CIAFOILYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-12(21-11-13-4-3-5-16(10-13)24-2)17-19(23)25-18(22-17)14-6-8-15(20)9-7-14/h3-10,17H,11H2,1-2H3/b21-12+.
What are the key properties of 2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one?
2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one has a molecular weight of 356.81 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one is sourced from PubChem (CID 6974427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).