ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate

C25H19ClN2O5 — CID 3959049

IUPACethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H19ClN2O5/c1-2-33-25(32)16-11-13-17(14-12-16)27(24(31)20-9-5-6-10-21(20)26)15-28-22(29)18-7-3-4-8-19(18)23(28)30/h3-14H,2,15H2,1H3
InChIKeyIJZTYHWAVXKHQQ-UHFFFAOYSA-N
MW462.89 g/mol
LogP4.42
Rot. Bonds6

About ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate

ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate (PubChem CID 3959049) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate
PubChem CID3959049
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Nameethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H19ClN2O5/c1-2-33-25(32)16-11-13-17(14-12-16)27(24(31)20-9-5-6-10-21(20)26)15-28-22(29)18-7-3-4-8-19(18)23(28)30/h3-14H,2,15H2,1H3
InChIKeyIJZTYHWAVXKHQQ-UHFFFAOYSA-N
XLogP4.42
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide
CID 2326703
4-chloro-N-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methylphenyl)benzamide
CID 4223086
N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzamide
CID 4262657
N-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide
CID 4644831
ethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate
CID 142670505
N-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methylphenyl)thiophene-2-carboxamide
CID 4219346
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane
CID 145166995
ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate
CID 23097023
ethyl 4-[(2,6-dichlorophenyl)methyl-(3-propan-2-yloxybenzoyl)amino]benzoate
CID 23098556
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
CID 26007482

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate (CID 3959049) is ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate is CCOC(=O)c1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc2Cl)cc1.
What is the InChIKey of ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate?
The InChIKey is IJZTYHWAVXKHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5/c1-2-33-25(32)16-11-13-17(14-12-16)27(24(31)20-9-5-6-10-21(20)26)15-28-22(29)18-7-3-4-8-19(18)23(28)30/h3-14H,2,15H2,1H3.
What are the key properties of ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate?
ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate has a molecular weight of 462.89 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate is sourced from PubChem (CID 3959049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).