(5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one

C25H30N2O2 — CID 102099901

IUPAC(5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one
SMILESCCC1=C(CC)/C(=C\c2[nH]c(C(=O)c3ccccc3C)c(CC)c2CC)NC1=O
InChIInChI=1S/C25H30N2O2/c1-6-16-18(8-3)23(24(28)20-13-11-10-12-15(20)5)26-21(16)14-22-17(7-2)19(9-4)25(29)27-22/h10-14,26H,6-9H2,1-5H3,(H,27,29)/b22-14+
InChIKeyMKBXRPGBWDUWFC-HYARGMPZSA-N
MW390.53 g/mol
LogP5.27
Rot. Bonds7

About (5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one

(5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one (PubChem CID 102099901) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one.

Molecular Properties

Compound Name(5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one
PubChem CID102099901
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name(5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one
SMILESCCC1=C(CC)/C(=C\c2[nH]c(C(=O)c3ccccc3C)c(CC)c2CC)NC1=O
InChIInChI=1S/C25H30N2O2/c1-6-16-18(8-3)23(24(28)20-13-11-10-12-15(20)5)26-21(16)14-22-17(7-2)19(9-4)25(29)27-22/h10-14,26H,6-9H2,1-5H3,(H,27,29)/b22-14+
InChIKeyMKBXRPGBWDUWFC-HYARGMPZSA-N
XLogP5.27
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
bis(2-ethyl-3-methylphenyl)methanone
CID 141055739
[2-[2-[2-(2-methylbenzoyl)phenyl]ethyl]phenyl]-(2-methylphenyl)methanone
CID 117071524
ethane;(2-methylphenyl)-(5-methylthiophen-2-yl)methanone
CID 142970474
(7-ethyl-1H-indol-3-yl)-(2-methylphenyl)methanone
CID 43339331
2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid
CID 101348377
benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 177499435
5-bromo-6-(2-methylbenzoyl)-1,3-dihydrobenzimidazol-2-one
CID 62380081
ethane;1-(2-methylphenyl)ethanone
CID 91374073
5-ethyl-1-[2-(2-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 66330314
bis(2-ethyl-3-hydroxyphenyl)methanone
CID 154331637
(2-methylphenyl)-phenylmethanone;1-phenylpropan-1-one
CID 175125540

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one?
The IUPAC name of (5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one (CID 102099901) is (5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one.
What is the SMILES notation for (5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one?
The canonical SMILES for (5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one is CCC1=C(CC)/C(=C\c2[nH]c(C(=O)c3ccccc3C)c(CC)c2CC)NC1=O.
What is the InChIKey of (5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one?
The InChIKey is MKBXRPGBWDUWFC-HYARGMPZSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-6-16-18(8-3)23(24(28)20-13-11-10-12-15(20)5)26-21(16)14-22-17(7-2)19(9-4)25(29)27-22/h10-14,26H,6-9H2,1-5H3,(H,27,29)/b22-14+.
What are the key properties of (5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one?
(5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one has a molecular weight of 390.53 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one is sourced from PubChem (CID 102099901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).