(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one

C23H24ClNO3 — CID 126127135

IUPAC(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one
SMILESC=CCOc1c(Cl)cc(/C=C2\C(=O)N(CCC)c3ccccc32)cc1OCC
InChIInChI=1S/C23H24ClNO3/c1-4-11-25-20-10-8-7-9-17(20)18(23(25)26)13-16-14-19(24)22(28-12-5-2)21(15-16)27-6-3/h5,7-10,13-15H,2,4,6,11-12H2,1,3H3/b18-13-
InChIKeyUVADIKYEQJKWLW-AQTBWJFISA-N
MW397.90 g/mol
LogP5.60
Rot. Bonds8

About (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one

(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one (PubChem CID 126127135) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one
PubChem CID126127135
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one
SMILESC=CCOc1c(Cl)cc(/C=C2\C(=O)N(CCC)c3ccccc32)cc1OCC
InChIInChI=1S/C23H24ClNO3/c1-4-11-25-20-10-8-7-9-17(20)18(23(25)26)13-16-14-19(24)22(28-12-5-2)21(15-16)27-6-3/h5,7-10,13-15H,2,4,6,11-12H2,1,3H3/b18-13-
InChIKeyUVADIKYEQJKWLW-AQTBWJFISA-N
XLogP5.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122201
(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one
CID 126119444
(3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one
CID 126124331
(3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one
CID 126118077
(3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126122608
(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126064664
(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one
CID 126125832
(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356461
(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2719964
(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126128596
(3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122400
(3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126120705

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one?
The IUPAC name of (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one (CID 126127135) is (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one.
What is the SMILES notation for (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one?
The canonical SMILES for (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one is C=CCOc1c(Cl)cc(/C=C2\C(=O)N(CCC)c3ccccc32)cc1OCC.
What is the InChIKey of (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one?
The InChIKey is UVADIKYEQJKWLW-AQTBWJFISA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-4-11-25-20-10-8-7-9-17(20)18(23(25)26)13-16-14-19(24)22(28-12-5-2)21(15-16)27-6-3/h5,7-10,13-15H,2,4,6,11-12H2,1,3H3/b18-13-.
What are the key properties of (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one?
(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one has a molecular weight of 397.90 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one is sourced from PubChem (CID 126127135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).