(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one

C26H22BrCl2NO3 — CID 126125832

IUPAC(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one
SMILESCCCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)c2ccccc21
InChIInChI=1S/C26H22BrCl2NO3/c1-3-10-30-23-7-5-4-6-18(23)19(26(30)31)11-17-12-20(27)25(24(14-17)32-2)33-15-16-8-9-21(28)22(29)13-16/h4-9,11-14H,3,10,15H2,1-2H3/b19-11-
InChIKeyPMILZGRCTVXTEZ-ODLFYWEKSA-N
MW547.28 g/mol
LogP7.64
Rot. Bonds7

About (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one

(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one (PubChem CID 126125832) has the molecular formula C26H22BrCl2NO3 and a molecular weight of 547.28 g/mol. Its IUPAC name is (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one
PubChem CID126125832
Molecular FormulaC26H22BrCl2NO3
Molecular Weight547.28 g/mol
Exact Mass545.02
IUPAC Name(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one
SMILESCCCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)c2ccccc21
InChIInChI=1S/C26H22BrCl2NO3/c1-3-10-30-23-7-5-4-6-18(23)19(26(30)31)11-17-12-20(27)25(24(14-17)32-2)33-15-16-8-9-21(28)22(29)13-16/h4-9,11-14H,3,10,15H2,1-2H3/b19-11-
InChIKeyPMILZGRCTVXTEZ-ODLFYWEKSA-N
XLogP7.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.28
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126117128
(3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one
CID 126116778
(3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126118552
(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126198747
(3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122118
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126043901
5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 50884149
2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126142408
(3Z)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one
CID 126126074
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126062353
(3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122400
(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126250903

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one?
The IUPAC name of (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one (CID 126125832) is (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one.
What is the SMILES notation for (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one?
The canonical SMILES for (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one is CCCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)c2ccccc21.
What is the InChIKey of (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one?
The InChIKey is PMILZGRCTVXTEZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C26H22BrCl2NO3/c1-3-10-30-23-7-5-4-6-18(23)19(26(30)31)11-17-12-20(27)25(24(14-17)32-2)33-15-16-8-9-21(28)22(29)13-16/h4-9,11-14H,3,10,15H2,1-2H3/b19-11-.
What are the key properties of (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one?
(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one has a molecular weight of 547.28 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one is sourced from PubChem (CID 126125832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).