2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate

C18H23NO5 — CID 7948288

IUPAC2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
SMILESCCCCOc1cc(/C=C(\C#N)C(=O)OCCOC)ccc1OC
InChIInChI=1S/C18H23NO5/c1-4-5-8-23-17-12-14(6-7-16(17)22-3)11-15(13-19)18(20)24-10-9-21-2/h6-7,11-12H,4-5,8-10H2,1-3H3/b15-11+
InChIKeyYWOGTJQJHOHSSK-RVDMUPIBSA-N
MW333.38 g/mol
LogP2.97
Rot. Bonds10

About 2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate

2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate (PubChem CID 7948288) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
PubChem CID7948288
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
SMILESCCCCOc1cc(/C=C(\C#N)C(=O)OCCOC)ccc1OC
InChIInChI=1S/C18H23NO5/c1-4-5-8-23-17-12-14(6-7-16(17)22-3)11-15(13-19)18(20)24-10-9-21-2/h6-7,11-12H,4-5,8-10H2,1-3H3/b15-11+
InChIKeyYWOGTJQJHOHSSK-RVDMUPIBSA-N
XLogP2.97
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
2-methoxyethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 6211834
(2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile
CID 52521558
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
2-methoxyethyl (Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007410
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate?
The IUPAC name of 2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate (CID 7948288) is 2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for 2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate is CCCCOc1cc(/C=C(\C#N)C(=O)OCCOC)ccc1OC.
What is the InChIKey of 2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate?
The InChIKey is YWOGTJQJHOHSSK-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H23NO5/c1-4-5-8-23-17-12-14(6-7-16(17)22-3)11-15(13-19)18(20)24-10-9-21-2/h6-7,11-12H,4-5,8-10H2,1-3H3/b15-11+.
What are the key properties of 2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate?
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate has a molecular weight of 333.38 g/mol, XLogP of 2.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 7948288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).