ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate

C26H24N2O6 — CID 140599240

IUPACethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)c(Oc2ccc(OCc3ccccc3C#N)cn2)c(OC)c1
InChIInChI=1S/C26H24N2O6/c1-4-32-25(29)12-9-18-13-22(30-2)26(23(14-18)31-3)34-24-11-10-21(16-28-24)33-17-20-8-6-5-7-19(20)15-27/h5-14,16H,4,17H2,1-3H3/b12-9+
InChIKeyLGNHPULIEASGPU-FMIVXFBMSA-N
MW460.49 g/mol
LogP4.92
Rot. Bonds10

About ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate

ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate (PubChem CID 140599240) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate
PubChem CID140599240
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Nameethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)c(Oc2ccc(OCc3ccccc3C#N)cn2)c(OC)c1
InChIInChI=1S/C26H24N2O6/c1-4-32-25(29)12-9-18-13-22(30-2)26(23(14-18)31-3)34-24-11-10-21(16-28-24)33-17-20-8-6-5-7-19(20)15-27/h5-14,16H,4,17H2,1-3H3/b12-9+
InChIKeyLGNHPULIEASGPU-FMIVXFBMSA-N
XLogP4.92
TPSA99.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

(2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8887692
(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6069719
(2-cyanophenyl)methyl (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8887629
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 91685115
ethyl (E)-3-[4-[(5-amino-2-pyridinyl)oxy]-3-methoxyphenyl]prop-2-enoate
CID 140599199
(E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7230511
ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 1105513
ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate
CID 86673387
(2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7934976
3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900836
(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 761941
(2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7571341

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate (CID 140599240) is ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(OC)c(Oc2ccc(OCc3ccccc3C#N)cn2)c(OC)c1.
What is the InChIKey of ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate?
The InChIKey is LGNHPULIEASGPU-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-4-32-25(29)12-9-18-13-22(30-2)26(23(14-18)31-3)34-24-11-10-21(16-28-24)33-17-20-8-6-5-7-19(20)15-27/h5-14,16H,4,17H2,1-3H3/b12-9+.
What are the key properties of ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate?
ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate has a molecular weight of 460.49 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 140599240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).