[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone

C23H27Cl2NO4 — CID 57072970

IUPAC[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCC(c3ccc(Cl)c(Cl)c3)C2)cc(OCC)c1OCC
InChIInChI=1S/C23H27Cl2NO4/c1-4-28-20-12-17(13-21(29-5-2)22(20)30-6-3)23(27)26-10-9-16(14-26)15-7-8-18(24)19(25)11-15/h7-8,11-13,16H,4-6,9-10,14H2,1-3H3
InChIKeyBZCROKDVRZJLRI-UHFFFAOYSA-N
MW452.38 g/mol
LogP5.82
Rot. Bonds8

About [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone

[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone (PubChem CID 57072970) has the molecular formula C23H27Cl2NO4 and a molecular weight of 452.38 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
PubChem CID57072970
Molecular FormulaC23H27Cl2NO4
Molecular Weight452.38 g/mol
Exact Mass451.13
IUPAC Name[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCC(c3ccc(Cl)c(Cl)c3)C2)cc(OCC)c1OCC
InChIInChI=1S/C23H27Cl2NO4/c1-4-28-20-12-17(13-21(29-5-2)22(20)30-6-3)23(27)26-10-9-16(14-26)15-7-8-18(24)19(25)11-15/h7-8,11-13,16H,4-6,9-10,14H2,1-3H3
InChIKeyBZCROKDVRZJLRI-UHFFFAOYSA-N
XLogP5.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(hydroxymethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 110294879
cyclobutyl-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]methanone
CID 56510742
[4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride
CID 119543739
2,2-dichloro-N-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]acetamide
CID 108564107
(3-pyrimidin-4-yloxypiperidin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 122259783
[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 121150557
[(3R)-3-aminopyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone;hydrochloride
CID 119410946
[2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 4079895
methyl N-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]carbamate
CID 108564110
[3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride
CID 67626667
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 167837907
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 121092566

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The IUPAC name of [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone (CID 57072970) is [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone is CCOc1cc(C(=O)N2CCC(c3ccc(Cl)c(Cl)c3)C2)cc(OCC)c1OCC.
What is the InChIKey of [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The InChIKey is BZCROKDVRZJLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO4/c1-4-28-20-12-17(13-21(29-5-2)22(20)30-6-3)23(27)26-10-9-16(14-26)15-7-8-18(24)19(25)11-15/h7-8,11-13,16H,4-6,9-10,14H2,1-3H3.
What are the key properties of [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone has a molecular weight of 452.38 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone is sourced from PubChem (CID 57072970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).