(2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one

C30H35NO3 — CID 97356311

IUPAC(2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one
SMILESCC[C@@H](C(=O)c1ccccc1)[C@@H](c1ccc(OC)cc1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C30H35NO3/c1-3-28(30(32)25-9-5-4-6-10-25)29(23-11-15-26(33-2)16-12-23)24-13-17-27(18-14-24)34-22-21-31-19-7-8-20-31/h4-6,9-18,28-29H,3,7-8,19-22H2,1-2H3/t28-,29+/m1/s1
InChIKeyCEQWENFCDRGOCF-WDYNHAJCSA-N
MW457.61 g/mol
LogP6.21
Rot. Bonds11

About (2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one

(2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one (PubChem CID 97356311) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is (2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one
PubChem CID97356311
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name(2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one
SMILESCC[C@@H](C(=O)c1ccccc1)[C@@H](c1ccc(OC)cc1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C30H35NO3/c1-3-28(30(32)25-9-5-4-6-10-25)29(23-11-15-26(33-2)16-12-23)24-13-17-27(18-14-24)34-22-21-31-19-7-8-20-31/h4-6,9-18,28-29H,3,7-8,19-22H2,1-2H3/t28-,29+/m1/s1
InChIKeyCEQWENFCDRGOCF-WDYNHAJCSA-N
XLogP6.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one with MolForge

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-[2-(4-butan-2-ylphenoxy)ethyl]piperidine;oxalic acid
CID 2923057
(1S)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-1-ol
CID 78933445
(4-ethoxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571371
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
1-[2-[4-[(Z)-3-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl]pyrrolidine
CID 6444966
N-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]benzamide
CID 33103457
(1S)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-1-amine
CID 78937096
(4-ethylphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571378
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113074785

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one?
The IUPAC name of (2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one (CID 97356311) is (2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one.
What is the SMILES notation for (2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one?
The canonical SMILES for (2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one is CC[C@@H](C(=O)c1ccccc1)[C@@H](c1ccc(OC)cc1)c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of (2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one?
The InChIKey is CEQWENFCDRGOCF-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H35NO3/c1-3-28(30(32)25-9-5-4-6-10-25)29(23-11-15-26(33-2)16-12-23)24-13-17-27(18-14-24)34-22-21-31-19-7-8-20-31/h4-6,9-18,28-29H,3,7-8,19-22H2,1-2H3/t28-,29+/m1/s1.
What are the key properties of (2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one?
(2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one has a molecular weight of 457.61 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one is sourced from PubChem (CID 97356311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).