(3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one

C26H23BrINO3 — CID 126128152

IUPAC(3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one
SMILESCCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C26H23BrINO3/c1-3-29-23-8-6-5-7-20(23)21(26(29)30)13-18-14-22(28)25(24(15-18)31-4-2)32-16-17-9-11-19(27)12-10-17/h5-15H,3-4,16H2,1-2H3/b21-13-
InChIKeyWYYGPPXMXNIMGL-BKUYFWCQSA-N
MW604.28 g/mol
LogP6.94
Rot. Bonds7

About (3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one

(3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one (PubChem CID 126128152) has the molecular formula C26H23BrINO3 and a molecular weight of 604.28 g/mol. Its IUPAC name is (3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one
PubChem CID126128152
Molecular FormulaC26H23BrINO3
Molecular Weight604.28 g/mol
Exact Mass602.99
IUPAC Name(3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one
SMILESCCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C26H23BrINO3/c1-3-29-23-8-6-5-7-20(23)21(26(29)30)13-18-14-22(28)25(24(15-18)31-4-2)32-16-17-9-11-19(27)12-10-17/h5-15H,3-4,16H2,1-2H3/b21-13-
InChIKeyWYYGPPXMXNIMGL-BKUYFWCQSA-N
XLogP6.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.28
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122118
(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one
CID 126119444
(3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one
CID 126118077
(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126128596
(3Z)-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126117656
(3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122201
(3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122400
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126058005
5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124533235
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126067869
(3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one
CID 126116778
(3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one
CID 126126889

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one?
The IUPAC name of (3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one (CID 126128152) is (3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one.
What is the SMILES notation for (3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one?
The canonical SMILES for (3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one is CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(I)c1OCc1ccc(Br)cc1.
What is the InChIKey of (3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one?
The InChIKey is WYYGPPXMXNIMGL-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H23BrINO3/c1-3-29-23-8-6-5-7-20(23)21(26(29)30)13-18-14-22(28)25(24(15-18)31-4-2)32-16-17-9-11-19(27)12-10-17/h5-15H,3-4,16H2,1-2H3/b21-13-.
What are the key properties of (3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one?
(3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one has a molecular weight of 604.28 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one is sourced from PubChem (CID 126128152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).