methyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate

C24H18ClNO4 — CID 71461362

IUPACmethyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIInChI=1S/C24H18ClNO4/c1-29-24(28)17-6-2-16(3-7-17)14-30-19-9-4-15(5-10-19)12-21-20-13-18(25)8-11-22(20)26-23(21)27/h2-13H,14H2,1H3,(H,26,27)/b21-12-
InChIKeyKQROASLDDHODIU-MTJSOVHGSA-N
MW419.86 g/mol
LogP5.20
Rot. Bonds5

About methyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 71461362) has the molecular formula C24H18ClNO4 and a molecular weight of 419.86 g/mol. Its IUPAC name is methyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID71461362
Molecular FormulaC24H18ClNO4
Molecular Weight419.86 g/mol
Exact Mass419.09
IUPAC Namemethyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIInChI=1S/C24H18ClNO4/c1-29-24(28)17-6-2-16(3-7-17)14-30-19-9-4-15(5-10-19)12-21-20-13-18(25)8-11-22(20)26-23(21)27/h2-13H,14H2,1H3,(H,26,27)/b21-12-
InChIKeyKQROASLDDHODIU-MTJSOVHGSA-N
XLogP5.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate (CID 71461362) is methyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is KQROASLDDHODIU-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H18ClNO4/c1-29-24(28)17-6-2-16(3-7-17)14-30-19-9-4-15(5-10-19)12-21-20-13-18(25)8-11-22(20)26-23(21)27/h2-13H,14H2,1H3,(H,26,27)/b21-12-.
What are the key properties of methyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 419.86 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 71461362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).