ethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde

C20H22FNO3 — CID 143007095

IUPACethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde
SMILESCC.CC1CN(c2ccc(C3=CC=CC(C=O)C=C3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H16FNO3.C2H6/c1-12-10-20(18(22)23-12)15-7-8-16(17(19)9-15)14-4-2-3-13(11-21)5-6-14;1-2/h2-9,11-13H,10H2,1H3;1-2H3
InChIKeyMHEFPQPKHBJIQJ-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.52
Rot. Bonds3

About ethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde

ethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde (PubChem CID 143007095) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is ethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Nameethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde
PubChem CID143007095
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Nameethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde
SMILESCC.CC1CN(c2ccc(C3=CC=CC(C=O)C=C3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H16FNO3.C2H6/c1-12-10-20(18(22)23-12)15-7-8-16(17(19)9-15)14-4-2-3-13(11-21)5-6-14;1-2/h2-9,11-13H,10H2,1H3;1-2H3
InChIKeyMHEFPQPKHBJIQJ-UHFFFAOYSA-N
XLogP4.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-oxazolidin-2-one
CID 143068646
3-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-methyl-1,3-oxazolidin-2-one
CID 123298468
(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-5-methyl-1,3-oxazolidin-2-one
CID 67012308
(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
3-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one
CID 142270175
(5R)-3-(4-aminophenyl)-5-methyl-1,3-oxazolidin-2-one
CID 59742698
N-[5-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-pyridinyl]-2-hydroxypropanamide
CID 23438593
3-(4-hydroxyphenyl)-5-methyl-1,3-oxazolidin-2-one
CID 105446773
(8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 58464417
(1S,5R)-6-[5-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 71048307
4-[4-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-2-fluorophenyl]-N,N-dimethylbenzenesulfonamide
CID 158139593
(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 ethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde?
The IUPAC name of ethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde (CID 143007095) is ethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde.
What is the SMILES notation for ethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde?
The canonical SMILES for ethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde is CC.CC1CN(c2ccc(C3=CC=CC(C=O)C=C3)c(F)c2)C(=O)O1.
What is the InChIKey of ethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde?
The InChIKey is MHEFPQPKHBJIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3.C2H6/c1-12-10-20(18(22)23-12)15-7-8-16(17(19)9-15)14-4-2-3-13(11-21)5-6-14;1-2/h2-9,11-13H,10H2,1H3;1-2H3.
What are the key properties of ethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde?
ethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde has a molecular weight of 343.40 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohepta-2,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 143007095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).