1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

C34H35FN2O4 — CID 19958636

IUPAC1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
SMILESCOCc1cc(/C=C/c2cccc(F)c2OCC(O)CN2CCC(=C(c3ccccc3)c3ccccc3)CC2)on1
InChIInChI=1S/C34H35FN2O4/c1-39-23-29-21-31(41-36-29)16-15-28-13-8-14-32(35)34(28)40-24-30(38)22-37-19-17-27(18-20-37)33(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-16,21,30,38H,17-20,22-24H2,1H3/b16-15+
InChIKeyZQRCHAXDYBUIDQ-FOCLMDBBSA-N
MW554.66 g/mol
LogP6.47
Rot. Bonds11

About 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (PubChem CID 19958636) has the molecular formula C34H35FN2O4 and a molecular weight of 554.66 g/mol. Its IUPAC name is 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
PubChem CID19958636
Molecular FormulaC34H35FN2O4
Molecular Weight554.66 g/mol
Exact Mass554.26
IUPAC Name1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
SMILESCOCc1cc(/C=C/c2cccc(F)c2OCC(O)CN2CCC(=C(c3ccccc3)c3ccccc3)CC2)on1
InChIInChI=1S/C34H35FN2O4/c1-39-23-29-21-31(41-36-29)16-15-28-13-8-14-32(35)34(28)40-24-30(38)22-37-19-17-27(18-20-37)33(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-16,21,30,38H,17-20,22-24H2,1H3/b16-15+
InChIKeyZQRCHAXDYBUIDQ-FOCLMDBBSA-N
XLogP6.47
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 75536212
1-[4-(6-Fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperidin-1-yl)propan-2-ol
CID 17906358
Morpholine, 4-(2-(2-(2-(3-methyl-5-isoxazolyl)ethenyl)phenoxy)ethyl)-, monohydrochloride, (E)-
CID 6448478
1-[2-(3-methoxy-4-methylphenyl)ethylamino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
CID 13015324
1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 13015325
4-[3-[[2-hydroxy-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propyl]amino]butyl]phenol
CID 13015327
4-[3-[[2-hydroxy-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propyl]amino]-3-methylbutyl]phenol
CID 13015328
1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
CID 13015329
1-(cyclopropylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
CID 13015335
1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride
CID 45259823
1-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 45259841
(2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 75536211

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (CID 19958636) is 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is COCc1cc(/C=C/c2cccc(F)c2OCC(O)CN2CCC(=C(c3ccccc3)c3ccccc3)CC2)on1.
What is the InChIKey of 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The InChIKey is ZQRCHAXDYBUIDQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C34H35FN2O4/c1-39-23-29-21-31(41-36-29)16-15-28-13-8-14-32(35)34(28)40-24-30(38)22-37-19-17-27(18-20-37)33(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-16,21,30,38H,17-20,22-24H2,1H3/b16-15+.
What are the key properties of 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol has a molecular weight of 554.66 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 19958636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).