ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate

C29H24ClN3O7 — CID 1408425

IUPACethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cc1ccc(NC2=C(Cl)C(=O)N(c3cccc(C(=O)OC)c3)C2=O)cc1
InChIInChI=1S/C29H24ClN3O7/c1-3-40-29(38)21-9-4-5-10-22(21)32-23(34)15-17-11-13-19(14-12-17)31-25-24(30)26(35)33(27(25)36)20-8-6-7-18(16-20)28(37)39-2/h4-14,16,31H,3,15H2,1-2H3,(H,32,34)
InChIKeyOIEXPPVHEDPTPS-UHFFFAOYSA-N
MW561.98 g/mol
LogP4.27
Rot. Bonds9

About ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate

ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate (PubChem CID 1408425) has the molecular formula C29H24ClN3O7 and a molecular weight of 561.98 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate
PubChem CID1408425
Molecular FormulaC29H24ClN3O7
Molecular Weight561.98 g/mol
Exact Mass561.13
IUPAC Nameethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cc1ccc(NC2=C(Cl)C(=O)N(c3cccc(C(=O)OC)c3)C2=O)cc1
InChIInChI=1S/C29H24ClN3O7/c1-3-40-29(38)21-9-4-5-10-22(21)32-23(34)15-17-11-13-19(14-12-17)31-25-24(30)26(35)33(27(25)36)20-8-6-7-18(16-20)28(37)39-2/h4-14,16,31H,3,15H2,1-2H3,(H,32,34)
InChIKeyOIEXPPVHEDPTPS-UHFFFAOYSA-N
XLogP4.27
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.98
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[3-(3-methoxycarbonylanilino)-3-oxopropanoyl]amino]benzoate
CID 108956352
ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate
CID 4547502
3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 4069598
ethyl 2-[[2-(3-methoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108987542
ethyl 2-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7746803
ethyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]benzoate
CID 39982679
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CID 28634215
ethyl 2-[[2-[3-(tetrazol-1-yl)benzoyl]oxyacetyl]amino]benzoate
CID 41195072
ethyl 2-[(4-methoxycarbonylphenyl)carbamoylamino]benzoate
CID 108992396
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
ethyl 2-(propanoylamino)benzoate
CID 4190428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate (CID 1408425) is ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cc1ccc(NC2=C(Cl)C(=O)N(c3cccc(C(=O)OC)c3)C2=O)cc1.
What is the InChIKey of ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate?
The InChIKey is OIEXPPVHEDPTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O7/c1-3-40-29(38)21-9-4-5-10-22(21)32-23(34)15-17-11-13-19(14-12-17)31-25-24(30)26(35)33(27(25)36)20-8-6-7-18(16-20)28(37)39-2/h4-14,16,31H,3,15H2,1-2H3,(H,32,34).
What are the key properties of ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate?
ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate has a molecular weight of 561.98 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate is sourced from PubChem (CID 1408425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).