[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone

C23H23FN2O4 — CID 19002349

IUPAC[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(-c2[nH]c(-c3ccc(F)cc3)cc2C(=O)N2CCOCC2)cc1OC
InChIInChI=1S/C23H23FN2O4/c1-28-20-8-5-16(13-21(20)29-2)22-18(23(27)26-9-11-30-12-10-26)14-19(25-22)15-3-6-17(24)7-4-15/h3-8,13-14,25H,9-12H2,1-2H3
InChIKeyCUDDQFNAILAFHS-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.98
Rot. Bonds5

About [2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone

[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone (PubChem CID 19002349) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone
PubChem CID19002349
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(-c2[nH]c(-c3ccc(F)cc3)cc2C(=O)N2CCOCC2)cc1OC
InChIInChI=1S/C23H23FN2O4/c1-28-20-8-5-16(13-21(20)29-2)22-18(23(27)26-9-11-30-12-10-26)14-19(25-22)15-3-6-17(24)7-4-15/h3-8,13-14,25H,9-12H2,1-2H3
InChIKeyCUDDQFNAILAFHS-UHFFFAOYSA-N
XLogP3.98
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone (CID 19002349) is [2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone is COc1ccc(-c2[nH]c(-c3ccc(F)cc3)cc2C(=O)N2CCOCC2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is CUDDQFNAILAFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-28-20-8-5-16(13-21(20)29-2)22-18(23(27)26-9-11-30-12-10-26)14-19(25-22)15-3-6-17(24)7-4-15/h3-8,13-14,25H,9-12H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone?
[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 410.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 19002349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).