7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one

C23H18FNO4 — CID 2415585

IUPAC7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1-c1ccccc1F
InChIInChI=1S/C23H18FNO4/c1-14-11-18(15(2)25(14)20-6-4-3-5-19(20)24)21(26)13-28-17-9-7-16-8-10-23(27)29-22(16)12-17/h3-12H,13H2,1-2H3
InChIKeyHTLGWPOKUKVWPB-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.60
Rot. Bonds5

About 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one

7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 2415585) has the molecular formula C23H18FNO4 and a molecular weight of 391.40 g/mol. Its IUPAC name is 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one
PubChem CID2415585
Molecular FormulaC23H18FNO4
Molecular Weight391.40 g/mol
Exact Mass391.12
IUPAC Name7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1-c1ccccc1F
InChIInChI=1S/C23H18FNO4/c1-14-11-18(15(2)25(14)20-6-4-3-5-19(20)24)21(26)13-28-17-9-7-16-8-10-23(27)29-22(16)12-17/h3-12H,13H2,1-2H3
InChIKeyHTLGWPOKUKVWPB-UHFFFAOYSA-N
XLogP4.60
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2398662
4-Hydroxybenzoic acid [2-[1-(2-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
CID 2535434
7-[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 2610946
[2-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 4802652
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704908
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-propanoylphenoxy)acetate
CID 9326342
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8605707
7-[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one
CID 2108892
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2411576
1-[1-(3,4-Dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone
CID 2494995
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2556506
7-[2-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 2610835

Frequently Asked Questions

What is the IUPAC name of 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one (CID 2415585) is 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one is Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1-c1ccccc1F.
What is the InChIKey of 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is HTLGWPOKUKVWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO4/c1-14-11-18(15(2)25(14)20-6-4-3-5-19(20)24)21(26)13-28-17-9-7-16-8-10-23(27)29-22(16)12-17/h3-12H,13H2,1-2H3.
What are the key properties of 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 391.40 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 2415585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).