3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one

C14H8ClFINO2 — CID 114862472

IUPAC3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(I)ccc2n1Cc1ccc(Cl)cc1F
InChIInChI=1S/C14H8ClFINO2/c15-9-2-1-8(11(16)5-9)7-18-12-4-3-10(17)6-13(12)20-14(18)19/h1-6H,7H2
InChIKeyPODGITAGPNSTIY-UHFFFAOYSA-N
MW403.58 g/mol
LogP4.04
Rot. Bonds2

About 3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one

3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one (PubChem CID 114862472) has the molecular formula C14H8ClFINO2 and a molecular weight of 403.58 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
PubChem CID114862472
Molecular FormulaC14H8ClFINO2
Molecular Weight403.58 g/mol
Exact Mass402.93
IUPAC Name3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(I)ccc2n1Cc1ccc(Cl)cc1F
InChIInChI=1S/C14H8ClFINO2/c15-9-2-1-8(11(16)5-9)7-18-12-4-3-10(17)6-13(12)20-14(18)19/h1-6H,7H2
InChIKeyPODGITAGPNSTIY-UHFFFAOYSA-N
XLogP4.04
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
CID 79787910
3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
CID 79787232
6-chloro-3-[(6-fluoroquinolin-8-yl)methyl]-1,3-benzoxazol-2-one
CID 38830894
6-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787233
3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one
CID 62100918
2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 8986663
3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 19259716
6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one
CID 19900716
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile
CID 8986046
6-chloro-3-[(2-fluoroanilino)methyl]-1,3-benzoxazol-2-one
CID 23992927
6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one
CID 8986395
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 8986901

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one (CID 114862472) is 3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one is O=c1oc2cc(I)ccc2n1Cc1ccc(Cl)cc1F.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one?
The InChIKey is PODGITAGPNSTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFINO2/c15-9-2-1-8(11(16)5-9)7-18-12-4-3-10(17)6-13(12)20-14(18)19/h1-6H,7H2.
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one?
3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one has a molecular weight of 403.58 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one is sourced from PubChem (CID 114862472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).