2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid

C17H18N2O4 — CID 67504552

IUPAC2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1CC(Oc2cccc(C#N)c2)=CC1=O
InChIInChI=1S/C17H18N2O4/c1-11(2)6-15(17(21)22)19-10-14(8-16(19)20)23-13-5-3-4-12(7-13)9-18/h3-5,7-8,11,15H,6,10H2,1-2H3,(H,21,22)
InChIKeyXTMSARZIKKJQCJ-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.16
Rot. Bonds6

About 2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid

2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid (PubChem CID 67504552) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
PubChem CID67504552
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1CC(Oc2cccc(C#N)c2)=CC1=O
InChIInChI=1S/C17H18N2O4/c1-11(2)6-15(17(21)22)19-10-14(8-16(19)20)23-13-5-3-4-12(7-13)9-18/h3-5,7-8,11,15H,6,10H2,1-2H3,(H,21,22)
InChIKeyXTMSARZIKKJQCJ-UHFFFAOYSA-N
XLogP2.16
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66894370
(2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66900217
3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile
CID 43289571
3-(1-hydroxypropan-2-yloxy)benzonitrile
CID 126975960
4-methyl-2-(2-oxo-4-phenoxy-1-pyridinyl)pentanoic acid
CID 67609165
methyl (2S)-2-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate
CID 66899367
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
3-(3-cyanophenoxy)-2-methylpropanamide
CID 43312194
2-[4-[4-methyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[4-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethyl]piperazin-1-yl]-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoyl]piperazin-1-yl]ethyl 2-methylprop-2-enoate
CID 166049616
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-(3-methylbutanoyl)benzonitrile
CID 58853951
3-(1-aminopropan-2-yloxy)benzonitrile
CID 82224541

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid (CID 67504552) is 2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1CC(Oc2cccc(C#N)c2)=CC1=O.
What is the InChIKey of 2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
The InChIKey is XTMSARZIKKJQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11(2)6-15(17(21)22)19-10-14(8-16(19)20)23-13-5-3-4-12(7-13)9-18/h3-5,7-8,11,15H,6,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 67504552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).