1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one

C24H35NO — CID 57328201

IUPAC1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1c(C)cn(-c2ccccc2)c1C
InChIInChI=1S/C24H35NO/c1-4-5-6-7-8-9-10-11-15-18-23(26)24-20(2)19-25(21(24)3)22-16-13-12-14-17-22/h12-14,16-17,19H,4-11,15,18H2,1-3H3
InChIKeyUURIHZINTDBVOE-UHFFFAOYSA-N
MW353.55 g/mol
LogP7.20
Rot. Bonds12

About 1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one

1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one (PubChem CID 57328201) has the molecular formula C24H35NO and a molecular weight of 353.55 g/mol. Its IUPAC name is 1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one.

Molecular Properties

Compound Name1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one
PubChem CID57328201
Molecular FormulaC24H35NO
Molecular Weight353.55 g/mol
Exact Mass353.27
IUPAC Name1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1c(C)cn(-c2ccccc2)c1C
InChIInChI=1S/C24H35NO/c1-4-5-6-7-8-9-10-11-15-18-23(26)24-20(2)19-25(21(24)3)22-16-13-12-14-17-22/h12-14,16-17,19H,4-11,15,18H2,1-3H3
InChIKeyUURIHZINTDBVOE-UHFFFAOYSA-N
XLogP7.20
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-methyl-1-phenylimidazol-4-yl)heptan-1-one
CID 58695744
1-(2,6-dimethylphenyl)nonan-1-one
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1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one
CID 10792067
1-(2,5-dimethyl-1-phenylimidazol-4-yl)heptan-1-one
CID 11996216
1-phenylheptadecan-1-one
CID 577626
1-(1-phenylpyrazol-4-yl)heptan-1-one
CID 114752131
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
(E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate
CID 18362040
cobalt;octanoic acid;1,2-xylene
CID 175075701
1,4-dimethyl-3-octanoylpyridin-2-one
CID 150407905
1-(2,6-dichlorophenyl)heptan-1-one
CID 114966663

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one?
The IUPAC name of 1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one (CID 57328201) is 1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one.
What is the SMILES notation for 1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one?
The canonical SMILES for 1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one is CCCCCCCCCCCC(=O)c1c(C)cn(-c2ccccc2)c1C.
What is the InChIKey of 1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one?
The InChIKey is UURIHZINTDBVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO/c1-4-5-6-7-8-9-10-11-15-18-23(26)24-20(2)19-25(21(24)3)22-16-13-12-14-17-22/h12-14,16-17,19H,4-11,15,18H2,1-3H3.
What are the key properties of 1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one?
1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one has a molecular weight of 353.55 g/mol, XLogP of 7.20, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one is sourced from PubChem (CID 57328201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).