benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate

C43H46N2O8 — CID 10556810

IUPACbenzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(c2ccccc2)c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OCC)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C43H46N2O8/c1-5-50-35(46)24-22-33-28(3)38(42(48)52-26-30-16-10-7-11-17-30)44-40(33)37(32-20-14-9-15-21-32)41-34(23-25-36(47)51-6-2)29(4)39(45-41)43(49)53-27-31-18-12-8-13-19-31/h7-21,37,44-45H,5-6,22-27H2,1-4H3
InChIKeyWYUVDUWTAZEXEZ-UHFFFAOYSA-N
MW718.85 g/mol
LogP7.85
Rot. Bonds17

About benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate

benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 10556810) has the molecular formula C43H46N2O8 and a molecular weight of 718.85 g/mol. Its IUPAC name is benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID10556810
Molecular FormulaC43H46N2O8
Molecular Weight718.85 g/mol
Exact Mass718.33
IUPAC Namebenzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(c2ccccc2)c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OCC)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C43H46N2O8/c1-5-50-35(46)24-22-33-28(3)38(42(48)52-26-30-16-10-7-11-17-30)44-40(33)37(32-20-14-9-15-21-32)41-34(23-25-36(47)51-6-2)29(4)39(45-41)43(49)53-27-31-18-12-8-13-19-31/h7-21,37,44-45H,5-6,22-27H2,1-4H3
InChIKeyWYUVDUWTAZEXEZ-UHFFFAOYSA-N
XLogP7.85
TPSA136.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.85
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2738239
Benzyl 5-[(acetyloxy)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 563951
Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)
CID 229260
Benzyl 4-ethyl-5-formyl-3-methyl-2-pyrrolecarboxylate
CID 698834
ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate
CID 146020611
ethyl 4-({[4-(ethoxycarbonyl)phenyl]amino}methyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 706690
ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 2894050
ethyl 2-methyl-6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyridine-3-carboxylate
CID 90644881
ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate
CID 90644882
Diethyl 2,2'-methylenebis(3,4-dimethyl-5-pyrrolecarboxylate)
CID 631414

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 10556810) is benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)CCc1c(C(c2ccccc2)c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OCC)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is WYUVDUWTAZEXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N2O8/c1-5-50-35(46)24-22-33-28(3)38(42(48)52-26-30-16-10-7-11-17-30)44-40(33)37(32-20-14-9-15-21-32)41-34(23-25-36(47)51-6-2)29(4)39(45-41)43(49)53-27-31-18-12-8-13-19-31/h7-21,37,44-45H,5-6,22-27H2,1-4H3.
What are the key properties of benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate?
benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 718.85 g/mol, XLogP of 7.85, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10556810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).