(7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone

C20H20ClNO4 — CID 55396105

IUPAC(7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCCOc1ccc(C2CCCN2C(=O)c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C20H20ClNO4/c1-2-24-15-7-5-13(6-8-15)17-4-3-9-22(17)20(23)14-10-16(21)19-18(11-14)25-12-26-19/h5-8,10-11,17H,2-4,9,12H2,1H3
InChIKeyUKKRPGPXBAVURI-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.44
Rot. Bonds4

About (7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone

(7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 55396105) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID55396105
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCCOc1ccc(C2CCCN2C(=O)c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C20H20ClNO4/c1-2-24-15-7-5-13(6-8-15)17-4-3-9-22(17)20(23)14-10-16(21)19-18(11-14)25-12-26-19/h5-8,10-11,17H,2-4,9,12H2,1H3
InChIKeyUKKRPGPXBAVURI-UHFFFAOYSA-N
XLogP4.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 24658230
(7-chloro-1,3-benzodioxol-5-yl)-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 95779437
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone
CID 25491169
2-chloro-5-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 46637688
[4-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]urea
CID 46699396
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 47803445
(4-chloro-1H-pyrrol-2-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 86911368
[4-(diethylaminomethyl)phenyl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 55667905
3-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 51926331
[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 124602381
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 51257049
(3-bromo-4-methoxyphenyl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46421562

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone (CID 55396105) is (7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone is CCOc1ccc(C2CCCN2C(=O)c2cc(Cl)c3c(c2)OCO3)cc1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is UKKRPGPXBAVURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-2-24-15-7-5-13(6-8-15)17-4-3-9-22(17)20(23)14-10-16(21)19-18(11-14)25-12-26-19/h5-8,10-11,17H,2-4,9,12H2,1H3.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone?
(7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 373.84 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 55396105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).