(4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one

C27H35NO4 — CID 146707123

IUPAC(4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCCOC1CN(c2ccc(OCC3CC3)cc2)CC1Oc1ccc([C@H](C)CC(C)=O)cc1
InChIInChI=1S/C27H35NO4/c1-4-30-26-16-28(23-9-13-24(14-10-23)31-18-21-5-6-21)17-27(26)32-25-11-7-22(8-12-25)19(2)15-20(3)29/h7-14,19,21,26-27H,4-6,15-18H2,1-3H3/t19-,26?,27?/m1/s1
InChIKeyQYSJNBSEUYYXCW-LWRMFSKNSA-N
MW437.58 g/mol
LogP5.23
Rot. Bonds11

About (4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 146707123) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is (4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one
PubChem CID146707123
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name(4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCCOC1CN(c2ccc(OCC3CC3)cc2)CC1Oc1ccc([C@H](C)CC(C)=O)cc1
InChIInChI=1S/C27H35NO4/c1-4-30-26-16-28(23-9-13-24(14-10-23)31-18-21-5-6-21)17-27(26)32-25-11-7-22(8-12-25)19(2)15-20(3)29/h7-14,19,21,26-27H,4-6,15-18H2,1-3H3/t19-,26?,27?/m1/s1
InChIKeyQYSJNBSEUYYXCW-LWRMFSKNSA-N
XLogP5.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[(4R,5S)-3-(4-methoxyphenyl)-2-oxo-4-(3-phenylpropyl)-1,3-oxazolidin-5-yl]methyl 2-phenylacetate
CID 44413436
1-(4-Methoxyphenyl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]pyrrolidin-2-one
CID 10410103
5-((4-Isopropylphenoxy)methyl)-3-phenyloxazolidin-2-one
CID 46887370
5-[(4-Tert-butylphenoxy)methyl]-3-phenyl-1,3-oxazolidin-2-one
CID 46887372
5-((3-Isopropylphenoxy)methyl)-3-phenyloxazolidin-2-one
CID 46887369
2-[4-[(3R)-1-(4-cyclobutyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 86280035
2-[4-[(3R)-1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 86764696
US9278954, 6.8 isomer 1
CID 86764700
2-[4-[(3R)-1-(4-cyclopentyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 86764799
2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 86764800
2-[4-[(3R)-1-(4-butan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 117711006
2-[4-[(3R)-1-[4-(2-cyclopropylethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 117711015

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 146707123) is (4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one is CCOC1CN(c2ccc(OCC3CC3)cc2)CC1Oc1ccc([C@H](C)CC(C)=O)cc1.
What is the InChIKey of (4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The InChIKey is QYSJNBSEUYYXCW-LWRMFSKNSA-N. The full InChI is InChI=1S/C27H35NO4/c1-4-30-26-16-28(23-9-13-24(14-10-23)31-18-21-5-6-21)17-27(26)32-25-11-7-22(8-12-25)19(2)15-20(3)29/h7-14,19,21,26-27H,4-6,15-18H2,1-3H3/t19-,26?,27?/m1/s1.
What are the key properties of (4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one?
(4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 437.58 g/mol, XLogP of 5.23, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 146707123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).