1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone

C26H27NO4 — CID 112766807

IUPAC1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
SMILESCOc1ccc(C2CCCN2C(=O)COc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27NO4/c1-29-22-11-9-21(10-12-22)25-8-5-17-27(25)26(28)19-31-24-15-13-23(14-16-24)30-18-20-6-3-2-4-7-20/h2-4,6-7,9-16,25H,5,8,17-19H2,1H3
InChIKeyNACRDQIXDNWAOL-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.02
Rot. Bonds8

About 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone (PubChem CID 112766807) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
PubChem CID112766807
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
SMILESCOc1ccc(C2CCCN2C(=O)COc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27NO4/c1-29-22-11-9-21(10-12-22)25-8-5-17-27(25)26(28)19-31-24-15-13-23(14-16-24)30-18-20-6-3-2-4-7-20/h2-4,6-7,9-16,25H,5,8,17-19H2,1H3
InChIKeyNACRDQIXDNWAOL-UHFFFAOYSA-N
XLogP5.02
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetylphenoxy)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25490827
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
2-(3-chlorophenoxy)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 35604202
(2R)-1-[2-(4-phenylmethoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370502
2-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]acetic acid
CID 61327670
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 25482819
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 42904627
2-(2,3-dimethylphenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42888891
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 51254000
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 112766806
2-anilino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119687297
1-[1-[1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone
CID 19437053

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone?
The IUPAC name of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone (CID 112766807) is 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone?
The canonical SMILES for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone is COc1ccc(C2CCCN2C(=O)COc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone?
The InChIKey is NACRDQIXDNWAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-29-22-11-9-21(10-12-22)25-8-5-17-27(25)26(28)19-31-24-15-13-23(14-16-24)30-18-20-6-3-2-4-7-20/h2-4,6-7,9-16,25H,5,8,17-19H2,1H3.
What are the key properties of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone?
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone has a molecular weight of 417.51 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone is sourced from PubChem (CID 112766807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).