methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate

C26H30N2O5 — CID 10343751

IUPACmethyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate
SMILESCOC(=O)CC/C=C\C[C@@H]1CO[C@H](C(C)(C)Oc2ccccc2C#N)O[C@@H]1c1cccnc1
InChIInChI=1S/C26H30N2O5/c1-26(2,33-22-13-8-7-10-19(22)16-27)25-31-18-21(11-5-4-6-14-23(29)30-3)24(32-25)20-12-9-15-28-17-20/h4-5,7-10,12-13,15,17,21,24-25H,6,11,14,18H2,1-3H3/b5-4-/t21-,24-,25+/m1/s1
InChIKeyIAKJXCSSHHZETL-GYOFCRFXSA-N
MW450.54 g/mol
LogP4.74
Rot. Bonds9

About methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate

methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate (PubChem CID 10343751) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate
PubChem CID10343751
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Namemethyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate
SMILESCOC(=O)CC/C=C\C[C@@H]1CO[C@H](C(C)(C)Oc2ccccc2C#N)O[C@@H]1c1cccnc1
InChIInChI=1S/C26H30N2O5/c1-26(2,33-22-13-8-7-10-19(22)16-27)25-31-18-21(11-5-4-6-14-23(29)30-3)24(32-25)20-12-9-15-28-17-20/h4-5,7-10,12-13,15,17,21,24-25H,6,11,14,18H2,1-3H3/b5-4-/t21-,24-,25+/m1/s1
InChIKeyIAKJXCSSHHZETL-GYOFCRFXSA-N
XLogP4.74
TPSA90.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-6-[(2S,4S,5R)-2-[2-(2-methoxycarbonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10322440
(Z)-6-[(2S,4S,5R)-2-[2-(2-methylsulfonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10028500
(Z)-6-[(2S,4S,5R)-2-[2-(2-methylsulfanylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10411803
(Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10005110
(Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 67786588
(Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10366600
methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate
CID 10454651
(Z)-6-[(2S,4S,5R)-2-(furan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10088804
(Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid
CID 70374967
ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
CID 10417577
(Z)-6-[(2S,4S,5R)-2-(6-chloro-4-oxochromen-3-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 25005457
7-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-yloxolan-3-yl]hept-4-enoic acid
CID 67797765

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate?
The IUPAC name of methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate (CID 10343751) is methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate.
What is the SMILES notation for methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate?
The canonical SMILES for methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate is COC(=O)CC/C=C\C[C@@H]1CO[C@H](C(C)(C)Oc2ccccc2C#N)O[C@@H]1c1cccnc1.
What is the InChIKey of methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate?
The InChIKey is IAKJXCSSHHZETL-GYOFCRFXSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-26(2,33-22-13-8-7-10-19(22)16-27)25-31-18-21(11-5-4-6-14-23(29)30-3)24(32-25)20-12-9-15-28-17-20/h4-5,7-10,12-13,15,17,21,24-25H,6,11,14,18H2,1-3H3/b5-4-/t21-,24-,25+/m1/s1.
What are the key properties of methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate?
methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate has a molecular weight of 450.54 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate is sourced from PubChem (CID 10343751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).