(4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone

C23H29NO4 — CID 112766788

IUPAC(4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCCC2c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C23H29NO4/c1-4-5-15-28-21-13-10-18(16-22(21)27-3)23(25)24-14-6-7-20(24)17-8-11-19(26-2)12-9-17/h8-13,16,20H,4-7,14-15H2,1-3H3
InChIKeyXUZCLIRAJICFCZ-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.86
Rot. Bonds8

About (4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone

(4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 112766788) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is (4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID112766788
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name(4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCCC2c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C23H29NO4/c1-4-5-15-28-21-13-10-18(16-22(21)27-3)23(25)24-14-6-7-20(24)17-8-11-19(26-2)12-9-17/h8-13,16,20H,4-7,14-15H2,1-3H3
InChIKeyXUZCLIRAJICFCZ-UHFFFAOYSA-N
XLogP4.86
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone
CID 119632890
(3-bromo-4-methoxyphenyl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46421562
[4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31796792
2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42907649
(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone
CID 130304794
2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 17429655
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 55456062
[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 25433626

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone (CID 112766788) is (4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCCC2c2ccc(OC)cc2)cc1OC.
What is the InChIKey of (4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is XUZCLIRAJICFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-4-5-15-28-21-13-10-18(16-22(21)27-3)23(25)24-14-6-7-20(24)17-8-11-19(26-2)12-9-17/h8-13,16,20H,4-7,14-15H2,1-3H3.
What are the key properties of (4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
(4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 383.49 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 112766788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).