7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one

C18H17NO4 — CID 2108892

IUPAC7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one
SMILESCc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1C
InChIInChI=1S/C18H17NO4/c1-11-8-15(12(2)19(11)3)16(20)10-22-14-6-4-13-5-7-18(21)23-17(13)9-14/h4-9H,10H2,1-3H3
InChIKeyUBIUQYVNNHPBFW-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.01
Rot. Bonds4

About 7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one

7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one (PubChem CID 2108892) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one
PubChem CID2108892
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one
SMILESCc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1C
InChIInChI=1S/C18H17NO4/c1-11-8-15(12(2)19(11)3)16(20)10-22-14-6-4-13-5-7-18(21)23-17(13)9-14/h4-9H,10H2,1-3H3
InChIKeyUBIUQYVNNHPBFW-UHFFFAOYSA-N
XLogP3.01
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzamide
CID 2109651
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2398662
3-[3-[2-(2-Carbamoylphenoxy)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester
CID 2475619
CB2 Inhibitor, 4
CID 7599208
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 2549015
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-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2625080
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 4235678
[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
7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]chromen-2-one
CID 8882039

Frequently Asked Questions

What is the IUPAC name of 7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one?
The IUPAC name of 7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one (CID 2108892) is 7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one?
The canonical SMILES for 7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one is Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1C.
What is the InChIKey of 7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one?
The InChIKey is UBIUQYVNNHPBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11-8-15(12(2)19(11)3)16(20)10-22-14-6-4-13-5-7-18(21)23-17(13)9-14/h4-9H,10H2,1-3H3.
What are the key properties of 7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one?
7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one has a molecular weight of 311.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one is sourced from PubChem (CID 2108892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).