(4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one

C23H12ClNO4 — CID 6990824

IUPAC(4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc3ccccc23)=N/C1=C/c1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C23H12ClNO4/c24-15-8-9-20-18(11-15)21(26)14(12-28-20)10-19-23(27)29-22(25-19)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H/b19-10+
InChIKeyRSWOYFGOITXNMK-VXLYETTFSA-N
MW401.81 g/mol
LogP4.94
Rot. Bonds2

About (4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one

(4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one (PubChem CID 6990824) has the molecular formula C23H12ClNO4 and a molecular weight of 401.81 g/mol. Its IUPAC name is (4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
PubChem CID6990824
Molecular FormulaC23H12ClNO4
Molecular Weight401.81 g/mol
Exact Mass401.05
IUPAC Name(4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc3ccccc23)=N/C1=C/c1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C23H12ClNO4/c24-15-8-9-20-18(11-15)21(26)14(12-28-20)10-19-23(27)29-22(25-19)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H/b19-10+
InChIKeyRSWOYFGOITXNMK-VXLYETTFSA-N
XLogP4.94
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 6139074
2-(4-chlorophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 4203641
(4Z)-2-(4-chlorophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 6523640
(4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 6512926
2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 3391184
2-(2-fluorophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 2844190
4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3106319
2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 4083180
2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 5056371
2-(2-bromophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 603898
2-naphthalen-1-yl-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 3106315
(4E)-2-naphthalen-1-yl-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6006272

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one (CID 6990824) is (4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one is O=C1OC(c2cccc3ccccc23)=N/C1=C/c1coc2ccc(Cl)cc2c1=O.
What is the InChIKey of (4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The InChIKey is RSWOYFGOITXNMK-VXLYETTFSA-N. The full InChI is InChI=1S/C23H12ClNO4/c24-15-8-9-20-18(11-15)21(26)14(12-28-20)10-19-23(27)29-22(25-19)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H/b19-10+.
What are the key properties of (4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
(4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one has a molecular weight of 401.81 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one is sourced from PubChem (CID 6990824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).