ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate

C19H16ClNO4 — CID 126117601

IUPACethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1Cl
InChIInChI=1S/C19H16ClNO4/c1-2-24-18(22)11-25-17-8-7-12(10-15(17)20)9-14-13-5-3-4-6-16(13)21-19(14)23/h3-10H,2,11H2,1H3,(H,21,23)/b14-9-
InChIKeyCAKIHBUQTCYMAD-ZROIWOOFSA-N
MW357.79 g/mol
LogP3.77
Rot. Bonds5

About ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate

ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate (PubChem CID 126117601) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate
PubChem CID126117601
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Nameethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1Cl
InChIInChI=1S/C19H16ClNO4/c1-2-24-18(22)11-25-17-8-7-12(10-15(17)20)9-14-13-5-3-4-6-16(13)21-19(14)23/h3-10H,2,11H2,1H3,(H,21,23)/b14-9-
InChIKeyCAKIHBUQTCYMAD-ZROIWOOFSA-N
XLogP3.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one
CID 126122117
(3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one
CID 126123842
ethyl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 3951825
(3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one
CID 126200954
2-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetamide
CID 964213
(3E)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1H-indol-2-one
CID 2542406
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 2803146
ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate
CID 1324447
2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 3144103
(3Z)-3-[(3,4-dimethylphenyl)methylidene]-1H-indol-2-one
CID 58923998
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate (CID 126117601) is ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate?
The InChIKey is CAKIHBUQTCYMAD-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-2-24-18(22)11-25-17-8-7-12(10-15(17)20)9-14-13-5-3-4-6-16(13)21-19(14)23/h3-10H,2,11H2,1H3,(H,21,23)/b14-9-.
What are the key properties of ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate?
ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate has a molecular weight of 357.79 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 126117601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).