[5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone

C28H30N2O2 — CID 71035253

IUPAC[5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone
SMILESCCc1c(C(=O)C2=CC=CCC2)[nH]c(-c2[nH]c(C(=O)c3ccccc3)c(CC)c2C)c1C
InChIInChI=1S/C28H30N2O2/c1-5-21-17(3)23(29-25(21)27(31)19-13-9-7-10-14-19)24-18(4)22(6-2)26(30-24)28(32)20-15-11-8-12-16-20/h7-11,13-15,29-30H,5-6,12,16H2,1-4H3
InChIKeyZPIFKTGWXKNHTH-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.44
Rot. Bonds7

About [5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone

[5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone (PubChem CID 71035253) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is [5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone.

Molecular Properties

Compound Name[5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone
PubChem CID71035253
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name[5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone
SMILESCCc1c(C(=O)C2=CC=CCC2)[nH]c(-c2[nH]c(C(=O)c3ccccc3)c(CC)c2C)c1C
InChIInChI=1S/C28H30N2O2/c1-5-21-17(3)23(29-25(21)27(31)19-13-9-7-10-14-19)24-18(4)22(6-2)26(30-24)28(32)20-15-11-8-12-16-20/h7-11,13-15,29-30H,5-6,12,16H2,1-4H3
InChIKeyZPIFKTGWXKNHTH-UHFFFAOYSA-N
XLogP6.44
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone with MolForge

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Related Compounds

cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane
CID 142848722
[5-[[5-[(5-benzoyl-3-ethyl-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]-phenylmethanone
CID 18914948
(5-ethyl-3-methyl-1H-pyrrol-2-yl)-phenylmethanone
CID 14612003
cyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone
CID 66920697
3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide
CID 89295743
diphenylmethanone;ethane
CID 158014879
benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 1230917
(2-benzoyl-3,4-diethylphenyl)-phenylmethanone
CID 175879744
(2-butyl-3,4,5,6-tetraethylphenyl)-phenylmethanone
CID 15370927
(4-benzoyl-2,5-dimethyl-1H-pyrrol-3-yl)-phenylmethanone
CID 86183747
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429
1-cyclohexa-1,3-dien-1-ylethanone;N-methylmethanamine
CID 143915057

Frequently Asked Questions

What is the IUPAC name of [5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone?
The IUPAC name of [5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone (CID 71035253) is [5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone.
What is the SMILES notation for [5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone?
The canonical SMILES for [5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone is CCc1c(C(=O)C2=CC=CCC2)[nH]c(-c2[nH]c(C(=O)c3ccccc3)c(CC)c2C)c1C.
What is the InChIKey of [5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone?
The InChIKey is ZPIFKTGWXKNHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-5-21-17(3)23(29-25(21)27(31)19-13-9-7-10-14-19)24-18(4)22(6-2)26(30-24)28(32)20-15-11-8-12-16-20/h7-11,13-15,29-30H,5-6,12,16H2,1-4H3.
What are the key properties of [5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone?
[5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone has a molecular weight of 426.56 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-benzoyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]-cyclohexa-1,3-dien-1-ylmethanone is sourced from PubChem (CID 71035253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).