7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one

C23H23NO6 — CID 171387457

IUPAC7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESCOc1cccc(C2CCN(C(=O)COc3ccc4ccc(=O)oc4c3)C2)c1OC
InChIInChI=1S/C23H23NO6/c1-27-19-5-3-4-18(23(19)28-2)16-10-11-24(13-16)21(25)14-29-17-8-6-15-7-9-22(26)30-20(15)12-17/h3-9,12,16H,10-11,13-14H2,1-2H3
InChIKeyOGKXKMGKTZLJJX-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.21
Rot. Bonds6

About 7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one

7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 171387457) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one
PubChem CID171387457
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESCOc1cccc(C2CCN(C(=O)COc3ccc4ccc(=O)oc4c3)C2)c1OC
InChIInChI=1S/C23H23NO6/c1-27-19-5-3-4-18(23(19)28-2)16-10-11-24(13-16)21(25)14-29-17-8-6-15-7-9-22(26)30-20(15)12-17/h3-9,12,16H,10-11,13-14H2,1-2H3
InChIKeyOGKXKMGKTZLJJX-UHFFFAOYSA-N
XLogP3.21
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one
CID 171909704
7-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 119412010
2-(2,4-difluorophenoxy)-1-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 72912911
7-[2-(3-ethoxypyrrolidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 171907125
7-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]chromen-2-one
CID 134020445
7-[2-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one
CID 55632311
7-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethoxy]chromen-2-one
CID 120994735
7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
CID 78769592
1-[2-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 97275219
7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55866745
methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
CID 171911145
1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one
CID 171386257

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one (CID 171387457) is 7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one is COc1cccc(C2CCN(C(=O)COc3ccc4ccc(=O)oc4c3)C2)c1OC.
What is the InChIKey of 7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is OGKXKMGKTZLJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-27-19-5-3-4-18(23(19)28-2)16-10-11-24(13-16)21(25)14-29-17-8-6-15-7-9-22(26)30-20(15)12-17/h3-9,12,16H,10-11,13-14H2,1-2H3.
What are the key properties of 7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 409.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 171387457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).