methyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate

C35H44N4O4 — CID 90827441

IUPACmethyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate
SMILESCCC1=C(CC)C(=Cc2[nH]c(C=c3[nH]c(=Cc4[nH]cc(CC)c4CC)c(C)c3CC(=O)OC)c(CC(=O)OC)c2C)N=C1
InChIInChI=1S/C35H44N4O4/c1-9-22-18-36-30(24(22)11-3)15-28-20(5)26(13-34(40)42-7)32(38-28)17-33-27(14-35(41)43-8)21(6)29(39-33)16-31-25(12-4)23(10-2)19-37-31/h15-19,36,38-39H,9-14H2,1-8H3
InChIKeyDBIKWNMNESGGMU-UHFFFAOYSA-N
MW584.76 g/mol
LogP5.04
Rot. Bonds11

About methyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate

methyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate (PubChem CID 90827441) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is methyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate
PubChem CID90827441
Molecular FormulaC35H44N4O4
Molecular Weight584.76 g/mol
Exact Mass584.34
IUPAC Namemethyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate
SMILESCCC1=C(CC)C(=Cc2[nH]c(C=c3[nH]c(=Cc4[nH]cc(CC)c4CC)c(C)c3CC(=O)OC)c(CC(=O)OC)c2C)N=C1
InChIInChI=1S/C35H44N4O4/c1-9-22-18-36-30(24(22)11-3)15-28-20(5)26(13-34(40)42-7)32(38-28)17-33-27(14-35(41)43-8)21(6)29(39-33)16-31-25(12-4)23(10-2)19-37-31/h15-19,36,38-39H,9-14H2,1-8H3
InChIKeyDBIKWNMNESGGMU-UHFFFAOYSA-N
XLogP5.04
TPSA112.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate with MolForge

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Related Compounds

methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
CID 90804853
2-[(Z)-(3,4-diethylpyrrol-2-ylidene)methyl]-5-[(Z)-[(5Z)-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-3-ethyl-4-methylpyrrol-2-ylidene]methyl]-4-ethyl-3-methyl-1H-pyrrole
CID 23404508
4-ethyl-5-[(E)-[(5E)-4-ethyl-5-[[3-ethyl-5-[(Z)-(3-ethyl-5-methoxy-4-methylpyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methylpyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one
CID 177482670
methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate
CID 177430535
(2Z)-2-[(5-bromo-3,4-diethyl-1H-pyrrol-2-yl)methylidene]-5-[(Z)-[(5Z)-5-[(5-bromo-3,4-diethyl-1H-pyrrol-2-yl)methylidene]-3-ethyl-4-methylpyrrol-2-ylidene]methyl]-4-ethyl-3-methylpyrrole
CID 59105759
4-ethyl-5-[(E)-[(5Z)-4-ethyl-5-[[3-ethyl-5-[(Z)-[3-ethyl-5-[(1R,2R)-2-[(5E)-4-ethyl-5-[[4-ethyl-5-[(Z)-[(5E)-3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-3-methylpyrrol-2-yl]oxycyclohexyl]oxy-4-methylpyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methylpyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one
CID 177494609
methyl 3-[(2Z,5E)-2-[[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-(3-methoxy-2-methyl-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]-2-methylpropanoate
CID 10349201
methyl 3-[(2Z,5Z)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3E,4R)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate
CID 134864697
prop-2-enyl 3-[(2Z,5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
CID 177477487
methyl 3-[(5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
CID 11981370
methyl 3-[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-3-propylpyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
CID 174144554
methyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate
CID 174121654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate (CID 90827441) is methyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate is CCC1=C(CC)C(=Cc2[nH]c(C=c3[nH]c(=Cc4[nH]cc(CC)c4CC)c(C)c3CC(=O)OC)c(CC(=O)OC)c2C)N=C1.
What is the InChIKey of methyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate?
The InChIKey is DBIKWNMNESGGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-9-22-18-36-30(24(22)11-3)15-28-20(5)26(13-34(40)42-7)32(38-28)17-33-27(14-35(41)43-8)21(6)29(39-33)16-31-25(12-4)23(10-2)19-37-31/h15-19,36,38-39H,9-14H2,1-8H3.
What are the key properties of methyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate?
methyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate has a molecular weight of 584.76 g/mol, XLogP of 5.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate is sourced from PubChem (CID 90827441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).