2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one

C23H24ClNO3 — CID 4309969

IUPAC2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCCCOc1ccccc1C=C1N=C(c2cccc(Cl)c2)OC1=O
InChIInChI=1S/C23H24ClNO3/c1-2-3-4-5-8-14-27-21-13-7-6-10-17(21)16-20-23(26)28-22(25-20)18-11-9-12-19(24)15-18/h6-7,9-13,15-16H,2-5,8,14H2,1H3
InChIKeySFRWWNJHFMEVIQ-UHFFFAOYSA-N
MW397.90 g/mol
LogP6.03
Rot. Bonds9

About 2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one

2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4309969) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID4309969
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCCCOc1ccccc1C=C1N=C(c2cccc(Cl)c2)OC1=O
InChIInChI=1S/C23H24ClNO3/c1-2-3-4-5-8-14-27-21-13-7-6-10-17(21)16-20-23(26)28-22(25-20)18-11-9-12-19(24)15-18/h6-7,9-13,15-16H,2-5,8,14H2,1H3
InChIKeySFRWWNJHFMEVIQ-UHFFFAOYSA-N
XLogP6.03
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(2-heptoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5285236
2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3107322
4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 4203564
(4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199088
(4Z)-2-(4-phenylphenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19665303
(4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671930
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
4-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4198765
2-(2-chlorophenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875062
(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 2203886
(4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669487
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 4309969) is 2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCCCCOc1ccccc1C=C1N=C(c2cccc(Cl)c2)OC1=O.
What is the InChIKey of 2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is SFRWWNJHFMEVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-2-3-4-5-8-14-27-21-13-7-6-10-17(21)16-20-23(26)28-22(25-20)18-11-9-12-19(24)15-18/h6-7,9-13,15-16H,2-5,8,14H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 397.90 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4309969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).