methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate

C30H22ClNO3 — CID 67036239

IUPACmethyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1C(=O)/C(=C(\c2ccccc2)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C30H22ClNO3/c1-35-30(34)24-12-6-5-11-22(24)19-32-26-14-8-7-13-25(26)28(29(32)33)27(20-9-3-2-4-10-20)21-15-17-23(31)18-16-21/h2-18H,19H2,1H3/b28-27+
InChIKeyDTYSMNNCYATRDC-BYYHNAKLSA-N
MW479.96 g/mol
LogP6.63
Rot. Bonds5

About methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate

methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate (PubChem CID 67036239) has the molecular formula C30H22ClNO3 and a molecular weight of 479.96 g/mol. Its IUPAC name is methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate
PubChem CID67036239
Molecular FormulaC30H22ClNO3
Molecular Weight479.96 g/mol
Exact Mass479.13
IUPAC Namemethyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1C(=O)/C(=C(\c2ccccc2)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C30H22ClNO3/c1-35-30(34)24-12-6-5-11-22(24)19-32-26-14-8-7-13-25(26)28(29(32)33)27(20-9-3-2-4-10-20)21-15-17-23(31)18-16-21/h2-18H,19H2,1H3/b28-27+
InChIKeyDTYSMNNCYATRDC-BYYHNAKLSA-N
XLogP6.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 56.63
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

methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate
CID 67036301
(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one
CID 51033994
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036257
3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one
CID 123267133
methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
CID 75601743
3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one
CID 123897778
methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate
CID 76701304
methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602563
3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034207
2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid
CID 43415538
methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602092

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate (CID 67036239) is methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate is COC(=O)c1ccccc1CN1C(=O)/C(=C(\c2ccccc2)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate?
The InChIKey is DTYSMNNCYATRDC-BYYHNAKLSA-N. The full InChI is InChI=1S/C30H22ClNO3/c1-35-30(34)24-12-6-5-11-22(24)19-32-26-14-8-7-13-25(26)28(29(32)33)27(20-9-3-2-4-10-20)21-15-17-23(31)18-16-21/h2-18H,19H2,1H3/b28-27+.
What are the key properties of methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate?
methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate has a molecular weight of 479.96 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate is sourced from PubChem (CID 67036239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).