(4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one

C28H20ClNO3 — CID 126204915

IUPAC(4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)C(=O)O2)cc1Cl
InChIInChI=1S/C28H20ClNO3/c1-18-9-12-21(16-25(18)29)27-30-26(28(31)33-27)15-19-10-13-23(14-11-19)32-17-22-7-4-6-20-5-2-3-8-24(20)22/h2-16H,17H2,1H3/b26-15-
InChIKeyCYBFBADCBVENLQ-YSMPRRRNSA-N
MW453.93 g/mol
LogP6.73
Rot. Bonds5

About (4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 126204915) has the molecular formula C28H20ClNO3 and a molecular weight of 453.93 g/mol. Its IUPAC name is (4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID126204915
Molecular FormulaC28H20ClNO3
Molecular Weight453.93 g/mol
Exact Mass453.11
IUPAC Name(4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)C(=O)O2)cc1Cl
InChIInChI=1S/C28H20ClNO3/c1-18-9-12-21(16-25(18)29)27-30-26(28(31)33-27)15-19-10-13-23(14-11-19)32-17-22-7-4-6-20-5-2-3-8-24(20)22/h2-16H,17H2,1H3/b26-15-
InChIKeyCYBFBADCBVENLQ-YSMPRRRNSA-N
XLogP6.73
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(3-chloro-4-methylphenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126211922
(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126213271
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672771
(4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 126189052
(4Z)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674607
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671793
(4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2266772
(4Z)-2-(3,4-dichlorophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672721
(4Z)-2-(3-fluorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 17379354
(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672805
(4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2398866
2-(3-chlorophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3109497

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 126204915) is (4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C\c3ccc(OCc4cccc5ccccc45)cc3)C(=O)O2)cc1Cl.
What is the InChIKey of (4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is CYBFBADCBVENLQ-YSMPRRRNSA-N. The full InChI is InChI=1S/C28H20ClNO3/c1-18-9-12-21(16-25(18)29)27-30-26(28(31)33-27)15-19-10-13-23(14-11-19)32-17-22-7-4-6-20-5-2-3-8-24(20)22/h2-16H,17H2,1H3/b26-15-.
What are the key properties of (4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 453.93 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-chloro-4-methylphenyl)-4-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 126204915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).