4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

C28H20BrNO4 — CID 4117866

IUPAC4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3ccc4ccccc4c3)OC2=O)ccc1OCc1cccc(Br)c1
InChIInChI=1S/C28H20BrNO4/c1-32-26-15-18(9-12-25(26)33-17-19-5-4-8-23(29)13-19)14-24-28(31)34-27(30-24)22-11-10-20-6-2-3-7-21(20)16-22/h2-16H,17H2,1H3
InChIKeyNNAUJMMINUHDSL-UHFFFAOYSA-N
MW514.38 g/mol
LogP6.53
Rot. Bonds6

About 4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (PubChem CID 4117866) has the molecular formula C28H20BrNO4 and a molecular weight of 514.38 g/mol. Its IUPAC name is 4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
PubChem CID4117866
Molecular FormulaC28H20BrNO4
Molecular Weight514.38 g/mol
Exact Mass513.06
IUPAC Name4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3ccc4ccccc4c3)OC2=O)ccc1OCc1cccc(Br)c1
InChIInChI=1S/C28H20BrNO4/c1-32-26-15-18(9-12-25(26)33-17-19-5-4-8-23(29)13-19)14-24-28(31)34-27(30-24)22-11-10-20-6-2-3-7-21(20)16-22/h2-16H,17H2,1H3
InChIKeyNNAUJMMINUHDSL-UHFFFAOYSA-N
XLogP6.53
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.38
LogP ≤ 56.53
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)-2-(3-bromophenyl)-4-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19669807
(4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19662904
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674723
(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 126032888
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19671253
(4Z)-2-(3-bromophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669648
(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668494
(4Z)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674899
(4Z)-4-[[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668545
(4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674620
(4Z)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 1011961
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662439

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The IUPAC name of 4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (CID 4117866) is 4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for 4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is COc1cc(C=C2N=C(c3ccc4ccccc4c3)OC2=O)ccc1OCc1cccc(Br)c1.
What is the InChIKey of 4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The InChIKey is NNAUJMMINUHDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrNO4/c1-32-26-15-18(9-12-25(26)33-17-19-5-4-8-23(29)13-19)14-24-28(31)34-27(30-24)22-11-10-20-6-2-3-7-21(20)16-22/h2-16H,17H2,1H3.
What are the key properties of 4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one has a molecular weight of 514.38 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 4117866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).