4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one

C31H40N4O2 — CID 135749889

IUPAC4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one
SMILESCCC1=C(C)C(=O)N=C1/C=C1\N=C(/C=c2\[nH]/c(=C\c3[nH]c(O)c(C)c3CC)c(C)c2CC)C(CC)C1C
InChIInChI=1S/C31H40N4O2/c1-9-20-16(5)24(13-28-22(11-3)18(7)30(36)34-28)32-26(20)15-27-21(10-2)17(6)25(33-27)14-29-23(12-4)19(8)31(37)35-29/h13-16,20,33,35,37H,9-12H2,1-8H3/b24-13-,25-14-,27-15-
InChIKeyZGEXPWXVGSJMBL-PPDPIXMPSA-N
MW500.69 g/mol
LogP5.11
Rot. Bonds7

About 4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one

4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one (PubChem CID 135749889) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one.

Molecular Properties

Compound Name4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one
PubChem CID135749889
Molecular FormulaC31H40N4O2
Molecular Weight500.69 g/mol
Exact Mass500.32
IUPAC Name4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one
SMILESCCC1=C(C)C(=O)N=C1/C=C1\N=C(/C=c2\[nH]/c(=C\c3[nH]c(O)c(C)c3CC)c(C)c2CC)C(CC)C1C
InChIInChI=1S/C31H40N4O2/c1-9-20-16(5)24(13-28-22(11-3)18(7)30(36)34-28)32-26(20)15-27-21(10-2)17(6)25(33-27)14-29-23(12-4)19(8)31(37)35-29/h13-16,20,33,35,37H,9-12H2,1-8H3/b24-13-,25-14-,27-15-
InChIKeyZGEXPWXVGSJMBL-PPDPIXMPSA-N
XLogP5.11
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one?
The IUPAC name of 4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one (CID 135749889) is 4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one.
What is the SMILES notation for 4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one?
The canonical SMILES for 4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one is CCC1=C(C)C(=O)N=C1/C=C1\N=C(/C=c2\[nH]/c(=C\c3[nH]c(O)c(C)c3CC)c(C)c2CC)C(CC)C1C.
What is the InChIKey of 4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one?
The InChIKey is ZGEXPWXVGSJMBL-PPDPIXMPSA-N. The full InChI is InChI=1S/C31H40N4O2/c1-9-20-16(5)24(13-28-22(11-3)18(7)30(36)34-28)32-26(20)15-27-21(10-2)17(6)25(33-27)14-29-23(12-4)19(8)31(37)35-29/h13-16,20,33,35,37H,9-12H2,1-8H3/b24-13-,25-14-,27-15-.
What are the key properties of 4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one?
4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one has a molecular weight of 500.69 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one is sourced from PubChem (CID 135749889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).