5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one

C18H16INO4 — CID 142644057

IUPAC5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(=O)ccc1-c1ccc(N2CC(CI)OC2=O)cc1
InChIInChI=1S/C18H16INO4/c1-23-17-9-7-14(21)6-8-16(17)12-2-4-13(5-3-12)20-11-15(10-19)24-18(20)22/h2-9,15H,10-11H2,1H3
InChIKeyGATIFDSFYZYCSG-UHFFFAOYSA-N
MW437.23 g/mol
LogP3.48
Rot. Bonds4

About 5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one

5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 142644057) has the molecular formula C18H16INO4 and a molecular weight of 437.23 g/mol. Its IUPAC name is 5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one
PubChem CID142644057
Molecular FormulaC18H16INO4
Molecular Weight437.23 g/mol
Exact Mass437.01
IUPAC Name5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(=O)ccc1-c1ccc(N2CC(CI)OC2=O)cc1
InChIInChI=1S/C18H16INO4/c1-23-17-9-7-14(21)6-8-16(17)12-2-4-13(5-3-12)20-11-15(10-19)24-18(20)22/h2-9,15H,10-11H2,1H3
InChIKeyGATIFDSFYZYCSG-UHFFFAOYSA-N
XLogP3.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.23
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 15813590
5-(iodomethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one
CID 175360935
5-[(4-chloro-2-methoxyphenoxy)methyl]-3-phenyl-1,3-oxazolidin-2-one
CID 59580305
5-(hydroxymethyl)-3-[4-(methoxyamino)phenyl]-1,3-oxazolidin-2-one
CID 143663891
(5S)-5-(bromomethyl)-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 95564147
(5R)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 10411371
2,2-difluoro-N-[[(5S)-3-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 143555420
5-(hydroxymethyl)-3-(4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
CID 22014481
(5R)-3-[4-(3-hydroxypropyl)phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 10378182
3-[4-[(2-bromo-6-methoxyphenyl)methoxy]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 170608697
N-[[(5S)-3-(4-iodo-3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57270308
(5S)-5-ethyl-3-[4-(4-ethylphenyl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 59264706

Frequently Asked Questions

What is the IUPAC name of 5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one (CID 142644057) is 5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one is COc1ccc(=O)ccc1-c1ccc(N2CC(CI)OC2=O)cc1.
What is the InChIKey of 5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is GATIFDSFYZYCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16INO4/c1-23-17-9-7-14(21)6-8-16(17)12-2-4-13(5-3-12)20-11-15(10-19)24-18(20)22/h2-9,15H,10-11H2,1H3.
What are the key properties of 5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one?
5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 437.23 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 142644057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).