benzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate

C36H37N3O4 — CID 15236538

IUPACbenzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate
SMILESCC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(C(=O)OCc4ccccc4)c(C)c3C)c(C)c2C)N=C1C(=O)OCc1ccccc1
InChIInChI=1S/C36H37N3O4/c1-21-22(2)30(18-32-24(4)26(6)34(39-32)36(41)43-20-28-15-11-8-12-16-28)37-29(21)17-31-23(3)25(5)33(38-31)35(40)42-19-27-13-9-7-10-14-27/h7-17,37,39H,18-20H2,1-6H3/b31-17-
InChIKeyPUZMTJUNPMUDLO-LJUMEUDFSA-N
MW575.71 g/mol
LogP7.40
Rot. Bonds9

About benzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate

benzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate (PubChem CID 15236538) has the molecular formula C36H37N3O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is benzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate
PubChem CID15236538
Molecular FormulaC36H37N3O4
Molecular Weight575.71 g/mol
Exact Mass575.28
IUPAC Namebenzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate
SMILESCC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(C(=O)OCc4ccccc4)c(C)c3C)c(C)c2C)N=C1C(=O)OCc1ccccc1
InChIInChI=1S/C36H37N3O4/c1-21-22(2)30(18-32-24(4)26(6)34(39-32)36(41)43-20-28-15-11-8-12-16-28)37-29(21)17-31-23(3)25(5)33(38-31)35(40)42-19-27-13-9-7-10-14-27/h7-17,37,39H,18-20H2,1-6H3/b31-17-
InChIKeyPUZMTJUNPMUDLO-LJUMEUDFSA-N
XLogP7.40
TPSA96.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
Ethyl indole-2-carboxylate
CID 73125
2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
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
ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
CID 684756
Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)
CID 229260
Ethyl 3-Methylindole-2-carboxylate
CID 593963
Benzyl 4-ethyl-5-formyl-3-methyl-2-pyrrolecarboxylate
CID 698834
Methyl 5-phenyl-1H-pyrrole-2-carboxylate
CID 11217902

Frequently Asked Questions

What is the IUPAC name of benzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate?
The IUPAC name of benzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate (CID 15236538) is benzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for benzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate?
The canonical SMILES for benzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate is CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(C(=O)OCc4ccccc4)c(C)c3C)c(C)c2C)N=C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate?
The InChIKey is PUZMTJUNPMUDLO-LJUMEUDFSA-N. The full InChI is InChI=1S/C36H37N3O4/c1-21-22(2)30(18-32-24(4)26(6)34(39-32)36(41)43-20-28-15-11-8-12-16-28)37-29(21)17-31-23(3)25(5)33(38-31)35(40)42-19-27-13-9-7-10-14-27/h7-17,37,39H,18-20H2,1-6H3/b31-17-.
What are the key properties of benzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate?
benzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 7.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5Z)-5-[[5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 15236538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).