bis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one

C22H25NO5 — CID 161162510

IUPACbis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one
SMILESCC(C)C(=O)C1(n2cccc2-c2ccccc2)CCCCC1.O=C=O.O=C=O
InChIInChI=1S/C20H25NO.2CO2/c1-16(2)19(22)20(13-7-4-8-14-20)21-15-9-12-18(21)17-10-5-3-6-11-17;2*2-1-3/h3,5-6,9-12,15-16H,4,7-8,13-14H2,1-2H3;;
InChIKeyUQCJLVRKEHXGCR-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.87
Rot. Bonds4

About bis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one

bis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one (PubChem CID 161162510) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is bis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one.

Molecular Properties

Compound Namebis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one
PubChem CID161162510
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namebis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one
SMILESCC(C)C(=O)C1(n2cccc2-c2ccccc2)CCCCC1.O=C=O.O=C=O
InChIInChI=1S/C20H25NO.2CO2/c1-16(2)19(22)20(13-7-4-8-14-20)21-15-9-12-18(21)17-10-5-3-6-11-17;2*2-1-3/h3,5-6,9-12,15-16H,4,7-8,13-14H2,1-2H3;;
InChIKeyUQCJLVRKEHXGCR-UHFFFAOYSA-N
XLogP3.87
TPSA90.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

bis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one
CID 159730311
2-[1-[2-(2-methoxyphenyl)pyrrol-1-yl]cyclopentanecarbonyl]propanedioic acid
CID 146401037
2-[1-(2-cyclohexylpyrrol-1-yl)cyclopentanecarbonyl]propanedioic acid
CID 146401029
1-(2-oxo-1-pyridinyl)cyclopentane-1-carboxylic acid
CID 82235093
bis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one
CID 162119507
2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 139662377
1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119350667
2-methyl-1-(1-methylcycloundecyl)propan-1-one
CID 123902684
isocyanic acid;(1-methylcyclohexyl)benzene
CID 88703439
(1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol
CID 10903059
N-[(1-hydroxycyclohexyl)methyl]-1-methylpyrrole-2-carboxamide
CID 64866563
1-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 119168113

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one?
The IUPAC name of bis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one (CID 161162510) is bis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one.
What is the SMILES notation for bis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one?
The canonical SMILES for bis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one is CC(C)C(=O)C1(n2cccc2-c2ccccc2)CCCCC1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one?
The InChIKey is UQCJLVRKEHXGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO.2CO2/c1-16(2)19(22)20(13-7-4-8-14-20)21-15-9-12-18(21)17-10-5-3-6-11-17;2*2-1-3/h3,5-6,9-12,15-16H,4,7-8,13-14H2,1-2H3;;.
What are the key properties of bis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one?
bis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one has a molecular weight of 383.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one is sourced from PubChem (CID 161162510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).