(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

C27H16FI2NO3 — CID 19674658

IUPAC(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1cc(I)c(OCc2cccc(F)c2)c(I)c1
InChIInChI=1S/C27H16FI2NO3/c28-21-7-3-4-16(10-21)15-33-25-22(29)11-17(12-23(25)30)13-24-27(32)34-26(31-24)20-9-8-18-5-1-2-6-19(18)14-20/h1-14H,15H2/b24-13-
InChIKeySOKNUDSELGKYFU-CFRMEGHHSA-N
MW675.24 g/mol
LogP7.11
Rot. Bonds5

About (4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (PubChem CID 19674658) has the molecular formula C27H16FI2NO3 and a molecular weight of 675.24 g/mol. Its IUPAC name is (4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
PubChem CID19674658
Molecular FormulaC27H16FI2NO3
Molecular Weight675.24 g/mol
Exact Mass674.92
IUPAC Name(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1cc(I)c(OCc2cccc(F)c2)c(I)c1
InChIInChI=1S/C27H16FI2NO3/c28-21-7-3-4-16(10-21)15-33-25-22(29)11-17(12-23(25)30)13-24-27(32)34-26(31-24)20-9-8-18-5-1-2-6-19(18)14-20/h1-14H,15H2/b24-13-
InChIKeySOKNUDSELGKYFU-CFRMEGHHSA-N
XLogP7.11
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.24
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[3,5-diiodo-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674760
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674723
(4Z)-2-(3,4-dichlorophenyl)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one
CID 19672726
(4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665907
(4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665442
(4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663700
(4Z)-4-[[3,5-diiodo-4-[(2-iodophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665986
(4Z)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674644
4-[(3-fluorophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 794034
(4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674746
(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664924
(4Z)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665397

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (CID 19674658) is (4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is O=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1cc(I)c(OCc2cccc(F)c2)c(I)c1.
What is the InChIKey of (4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The InChIKey is SOKNUDSELGKYFU-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H16FI2NO3/c28-21-7-3-4-16(10-21)15-33-25-22(29)11-17(12-23(25)30)13-24-27(32)34-26(31-24)20-9-8-18-5-1-2-6-19(18)14-20/h1-14H,15H2/b24-13-.
What are the key properties of (4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one has a molecular weight of 675.24 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 19674658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).