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

C23H21NO4 — CID 98716837

IUPAC(4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCOc1ccc(COC(=O)/C=C/c2ccc(OCc3ccccn3)cc2)cc1
InChIInChI=1S/C23H21NO4/c1-26-21-10-7-19(8-11-21)16-28-23(25)14-9-18-5-12-22(13-6-18)27-17-20-4-2-3-15-24-20/h2-15H,16-17H2,1H3/b14-9+
InChIKeyOPUNQEPRQONXON-NTEUORMPSA-N
MW375.42 g/mol
LogP4.43
Rot. Bonds8

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

(4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 98716837) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
PubChem CID98716837
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCOc1ccc(COC(=O)/C=C/c2ccc(OCc3ccccn3)cc2)cc1
InChIInChI=1S/C23H21NO4/c1-26-21-10-7-19(8-11-21)16-28-23(25)14-9-18-5-12-22(13-6-18)27-17-20-4-2-3-15-24-20/h2-15H,16-17H2,1H3/b14-9+
InChIKeyOPUNQEPRQONXON-NTEUORMPSA-N
XLogP4.43
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.43
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

[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55995729
(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
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
[4-(pyridin-2-ylmethoxy)phenyl]methyl (E)-3-(4-methyl-3-pyridinyl)prop-2-enoate
CID 167814876
(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate
CID 86758303
[2-(cyclopentylamino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737778
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55994306
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737807
(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 46575969
(3-oxobenzo[f]chromen-1-yl)methyl 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737481
[1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737662

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of (4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (CID 98716837) is (4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is COc1ccc(COC(=O)/C=C/c2ccc(OCc3ccccn3)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is OPUNQEPRQONXON-NTEUORMPSA-N. The full InChI is InChI=1S/C23H21NO4/c1-26-21-10-7-19(8-11-21)16-28-23(25)14-9-18-5-12-22(13-6-18)27-17-20-4-2-3-15-24-20/h2-15H,16-17H2,1H3/b14-9+.
What are the key properties of (4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
(4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 375.42 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 98716837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).