(3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one

C25H20BrCl2NO2 — CID 126126074

IUPAC(3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one
SMILESCCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)c2ccccc21
InChIInChI=1S/C25H20BrCl2NO2/c1-2-11-29-23-6-4-3-5-19(23)20(25(29)30)12-16-7-10-24(21(26)13-16)31-15-17-8-9-18(27)14-22(17)28/h3-10,12-14H,2,11,15H2,1H3/b20-12-
InChIKeySVQSWESYNOTMBY-NDENLUEZSA-N
MW517.25 g/mol
LogP7.63
Rot. Bonds6

About (3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one

(3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one (PubChem CID 126126074) has the molecular formula C25H20BrCl2NO2 and a molecular weight of 517.25 g/mol. Its IUPAC name is (3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one
PubChem CID126126074
Molecular FormulaC25H20BrCl2NO2
Molecular Weight517.25 g/mol
Exact Mass515.01
IUPAC Name(3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one
SMILESCCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)c2ccccc21
InChIInChI=1S/C25H20BrCl2NO2/c1-2-11-29-23-6-4-3-5-19(23)20(25(29)30)12-16-7-10-24(21(26)13-16)31-15-17-8-9-18(27)14-22(17)28/h3-10,12-14H,2,11,15H2,1H3/b20-12-
InChIKeySVQSWESYNOTMBY-NDENLUEZSA-N
XLogP7.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.25
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one
CID 126124331
(3Z)-3-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126119921
(3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126120705
(3Z)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-propylindol-2-one
CID 126119197
(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one
CID 126125832
(3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one
CID 126116778
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 19109797
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126194897
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126147264
(3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126125228
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126261936
(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 17186129

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one?
The IUPAC name of (3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one (CID 126126074) is (3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one.
What is the SMILES notation for (3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one?
The canonical SMILES for (3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one is CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)c2ccccc21.
What is the InChIKey of (3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one?
The InChIKey is SVQSWESYNOTMBY-NDENLUEZSA-N. The full InChI is InChI=1S/C25H20BrCl2NO2/c1-2-11-29-23-6-4-3-5-19(23)20(25(29)30)12-16-7-10-24(21(26)13-16)31-15-17-8-9-18(27)14-22(17)28/h3-10,12-14H,2,11,15H2,1H3/b20-12-.
What are the key properties of (3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one?
(3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one has a molecular weight of 517.25 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one is sourced from PubChem (CID 126126074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).