(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C19H17NO5 — CID 18280499

IUPAC(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(OC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1
InChIInChI=1S/C19H17NO5/c1-22-15-5-7-16(8-6-15)25-19(21)10-4-14-3-9-17(24-12-11-20)18(13-14)23-2/h3-10,13H,12H2,1-2H3/b10-4+
InChIKeyYHYRCLWZAAVLKB-ONNFQVAWSA-N
MW339.35 g/mol
LogP3.22
Rot. Bonds7

About (4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 18280499) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID18280499
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(OC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1
InChIInChI=1S/C19H17NO5/c1-22-15-5-7-16(8-6-15)25-19(21)10-4-14-3-9-17(24-12-11-20)18(13-14)23-2/h3-10,13H,12H2,1-2H3/b10-4+
InChIKeyYHYRCLWZAAVLKB-ONNFQVAWSA-N
XLogP3.22
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 9097158
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2470873
[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46619943
(4-methoxyphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732910
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 29399985
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
[4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19211686
(2-methoxy-5-methylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8949341
2-[2-methoxy-4-[(E)-3-(1-methylcyclopropyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 8827378

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of (4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 18280499) is (4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for (4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for (4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1ccc(OC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is YHYRCLWZAAVLKB-ONNFQVAWSA-N. The full InChI is InChI=1S/C19H17NO5/c1-22-15-5-7-16(8-6-15)25-19(21)10-4-14-3-9-17(24-12-11-20)18(13-14)23-2/h3-10,13H,12H2,1-2H3/b10-4+.
What are the key properties of (4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 339.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 18280499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).