4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol

C16H13ClN2O3 — CID 1040619

IUPAC4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol
SMILESC/C(=N\Cc1cccc(Cl)c1)c1nc(-c2ccco2)oc1O
InChIInChI=1S/C16H13ClN2O3/c1-10(18-9-11-4-2-5-12(17)8-11)14-16(20)22-15(19-14)13-6-3-7-21-13/h2-8,20H,9H2,1H3/b18-10+
InChIKeyDVBZMFYFRRHLDH-VCHYOVAHSA-N
MW316.74 g/mol
LogP4.30
Rot. Bonds4

About 4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol

4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol (PubChem CID 1040619) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol.

Molecular Properties

Compound Name4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol
PubChem CID1040619
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol
SMILESC/C(=N\Cc1cccc(Cl)c1)c1nc(-c2ccco2)oc1O
InChIInChI=1S/C16H13ClN2O3/c1-10(18-9-11-4-2-5-12(17)8-11)14-16(20)22-15(19-14)13-6-3-7-21-13/h2-8,20H,9H2,1H3/b18-10+
InChIKeyDVBZMFYFRRHLDH-VCHYOVAHSA-N
XLogP4.30
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol?
The IUPAC name of 4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol (CID 1040619) is 4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol.
What is the SMILES notation for 4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol?
The canonical SMILES for 4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol is C/C(=N\Cc1cccc(Cl)c1)c1nc(-c2ccco2)oc1O.
What is the InChIKey of 4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol?
The InChIKey is DVBZMFYFRRHLDH-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-10(18-9-11-4-2-5-12(17)8-11)14-16(20)22-15(19-14)13-6-3-7-21-13/h2-8,20H,9H2,1H3/b18-10+.
What are the key properties of 4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol?
4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol has a molecular weight of 316.74 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(furan-2-yl)-1,3-oxazol-5-ol is sourced from PubChem (CID 1040619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).