[4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate

C22H20N2O3 — CID 167814876

IUPAC[4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate
SMILESCc1ccncc1/C=C/C(=O)OCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C22H20N2O3/c1-17-11-13-23-14-19(17)7-10-22(25)27-15-18-5-8-21(9-6-18)26-16-20-4-2-3-12-24-20/h2-14H,15-16H2,1H3/b10-7+
InChIKeyPLUWAJGPDWSRAJ-JXMROGBWSA-N
MW360.41 g/mol
LogP4.12
Rot. Bonds7

About [4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate

[4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate (PubChem CID 167814876) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is [4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate
PubChem CID167814876
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name[4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate
SMILESCc1ccncc1/C=C/C(=O)OCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C22H20N2O3/c1-17-11-13-23-14-19(17)7-10-22(25)27-15-18-5-8-21(9-6-18)26-16-20-4-2-3-12-24-20/h2-14H,15-16H2,1H3/b10-7+
InChIKeyPLUWAJGPDWSRAJ-JXMROGBWSA-N
XLogP4.12
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 98716837
[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate
CID 166226439
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
(2-fluorophenyl)methyl (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 97357513
[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 94392752
2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
CID 18958983
methyl 2-[4-(pyridin-2-ylmethoxy)phenyl]acetate
CID 23549386
[2-(cyclopentylamino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737778
2-(pyridin-4-yloxymethyl)pyridine
CID 58505689
1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione
CID 123681506
ethyl 3-[3-cyclopentyl-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 54281672
1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718830

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate?
The IUPAC name of [4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate (CID 167814876) is [4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for [4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate?
The canonical SMILES for [4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate is Cc1ccncc1/C=C/C(=O)OCc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of [4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate?
The InChIKey is PLUWAJGPDWSRAJ-JXMROGBWSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-17-11-13-23-14-19(17)7-10-22(25)27-15-18-5-8-21(9-6-18)26-16-20-4-2-3-12-24-20/h2-14H,15-16H2,1H3/b10-7+.
What are the key properties of [4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate?
[4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate has a molecular weight of 360.41 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 167814876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).