3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid

C19H21Cl2NO4 — CID 66894686

IUPAC3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCCCC1)N1CC(Oc2ccc(Cl)cc2Cl)=CC1=O
InChIInChI=1S/C19H21Cl2NO4/c20-13-6-7-17(15(21)9-13)26-14-10-18(23)22(11-14)16(19(24)25)8-12-4-2-1-3-5-12/h6-7,9-10,12,16H,1-5,8,11H2,(H,24,25)
InChIKeyBRGOMMHGVZSPNY-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.52
Rot. Bonds6

About 3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid

3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid (PubChem CID 66894686) has the molecular formula C19H21Cl2NO4 and a molecular weight of 398.29 g/mol. Its IUPAC name is 3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
PubChem CID66894686
Molecular FormulaC19H21Cl2NO4
Molecular Weight398.29 g/mol
Exact Mass397.08
IUPAC Name3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCCCC1)N1CC(Oc2ccc(Cl)cc2Cl)=CC1=O
InChIInChI=1S/C19H21Cl2NO4/c20-13-6-7-17(15(21)9-13)26-14-10-18(23)22(11-14)16(19(24)25)8-12-4-2-1-3-5-12/h6-7,9-10,12,16H,1-5,8,11H2,(H,24,25)
InChIKeyBRGOMMHGVZSPNY-UHFFFAOYSA-N
XLogP4.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid (CID 66894686) is 3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid is O=C(O)C(CC1CCCCC1)N1CC(Oc2ccc(Cl)cc2Cl)=CC1=O.
What is the InChIKey of 3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The InChIKey is BRGOMMHGVZSPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO4/c20-13-6-7-17(15(21)9-13)26-14-10-18(23)22(11-14)16(19(24)25)8-12-4-2-1-3-5-12/h6-7,9-10,12,16H,1-5,8,11H2,(H,24,25).
What are the key properties of 3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid has a molecular weight of 398.29 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 66894686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).