diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate

C26H27NO7 — CID 16647708

IUPACdiethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate
SMILESCCOC(=O)c1ccc(-n2c(C)c3cc(C(=O)OCC)c(=O)c(C(=O)OCC)cc3c2C)cc1
InChIInChI=1S/C26H27NO7/c1-6-32-24(29)17-9-11-18(12-10-17)27-15(4)19-13-21(25(30)33-7-2)23(28)22(26(31)34-8-3)14-20(19)16(27)5/h9-14H,6-8H2,1-5H3
InChIKeySUSWZQDHINYHQX-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.14
Rot. Bonds7

About diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate

diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate (PubChem CID 16647708) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate
PubChem CID16647708
Molecular FormulaC26H27NO7
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Namediethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate
SMILESCCOC(=O)c1ccc(-n2c(C)c3cc(C(=O)OCC)c(=O)c(C(=O)OCC)cc3c2C)cc1
InChIInChI=1S/C26H27NO7/c1-6-32-24(29)17-9-11-18(12-10-17)27-15(4)19-13-21(25(30)33-7-2)23(28)22(26(31)34-8-3)14-20(19)16(27)5/h9-14H,6-8H2,1-5H3
InChIKeySUSWZQDHINYHQX-UHFFFAOYSA-N
XLogP4.14
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate
CID 20888090
ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate
CID 4577330
ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate
CID 3427193
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877
ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate
CID 19759351
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 166973035
ethyl 1-(4-ethoxycarbonylphenyl)-6-oxopyridine-3-carboxylate
CID 11278480
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate
CID 174586542
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate?
The IUPAC name of diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate (CID 16647708) is diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate.
What is the SMILES notation for diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate?
The canonical SMILES for diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate is CCOC(=O)c1ccc(-n2c(C)c3cc(C(=O)OCC)c(=O)c(C(=O)OCC)cc3c2C)cc1.
What is the InChIKey of diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate?
The InChIKey is SUSWZQDHINYHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7/c1-6-32-24(29)17-9-11-18(12-10-17)27-15(4)19-13-21(25(30)33-7-2)23(28)22(26(31)34-8-3)14-20(19)16(27)5/h9-14H,6-8H2,1-5H3.
What are the key properties of diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate?
diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate has a molecular weight of 465.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate is sourced from PubChem (CID 16647708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).