(6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone

C22H22ClNO4 — CID 24517939

IUPAC(6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)C2=Cc3cc(Cl)ccc3OC2)c1
InChIInChI=1S/C22H22ClNO4/c1-26-17-6-8-21(27-2)18(12-17)19-4-3-9-24(19)22(25)15-10-14-11-16(23)5-7-20(14)28-13-15/h5-8,10-12,19H,3-4,9,13H2,1-2H3
InChIKeyUAKTWMNDOSHQLZ-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.50
Rot. Bonds4

About (6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone

(6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 24517939) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is (6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID24517939
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name(6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)C2=Cc3cc(Cl)ccc3OC2)c1
InChIInChI=1S/C22H22ClNO4/c1-26-17-6-8-21(27-2)18(12-17)19-4-3-9-24(19)22(25)15-10-14-11-16(23)5-7-20(14)28-13-15/h5-8,10-12,19H,3-4,9,13H2,1-2H3
InChIKeyUAKTWMNDOSHQLZ-UHFFFAOYSA-N
XLogP4.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-chloro-2H-chromen-3-yl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 24517923
1-(6-chloro-2H-chromene-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43241864
(6-methoxy-2H-chromen-3-yl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124684607
(7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 86952966
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41328131
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
CID 41328133
4-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]benzamide
CID 56545543
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
CID 92598542
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
(6-methoxy-2H-chromen-3-yl)-[2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 110252201
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 24515869
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 46525291

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (CID 24517939) is (6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc(OC)c(C2CCCN2C(=O)C2=Cc3cc(Cl)ccc3OC2)c1.
What is the InChIKey of (6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is UAKTWMNDOSHQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-26-17-6-8-21(27-2)18(12-17)19-4-3-9-24(19)22(25)15-10-14-11-16(23)5-7-20(14)28-13-15/h5-8,10-12,19H,3-4,9,13H2,1-2H3.
What are the key properties of (6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
(6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 399.87 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 24517939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).