2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate

C25H30N2O6 — CID 177411368

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate
SMILESCOCCOCCOCCOC(=O)/C(C#N)=C\c1ccc2cc(N3CCOCC3)ccc2c1
InChIInChI=1S/C25H30N2O6/c1-29-10-11-31-12-13-32-14-15-33-25(28)23(19-26)17-20-2-3-22-18-24(5-4-21(22)16-20)27-6-8-30-9-7-27/h2-5,16-18H,6-15H2,1H3/b23-17-
InChIKeyAGTAZLSEZRTJEO-QJOMJCCJSA-N
MW454.52 g/mol
LogP2.81
Rot. Bonds12

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate (PubChem CID 177411368) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate
PubChem CID177411368
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate
SMILESCOCCOCCOCCOC(=O)/C(C#N)=C\c1ccc2cc(N3CCOCC3)ccc2c1
InChIInChI=1S/C25H30N2O6/c1-29-10-11-31-12-13-32-14-15-33-25(28)23(19-26)17-20-2-3-22-18-24(5-4-21(22)16-20)27-6-8-30-9-7-27/h2-5,16-18H,6-15H2,1H3/b23-17-
InChIKeyAGTAZLSEZRTJEO-QJOMJCCJSA-N
XLogP2.81
TPSA90.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate
CID 158105538
(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 122682464
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144927992
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784610
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate
CID 177047614
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 166480664
(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(E)-2-cyano-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]prop-2-enamide;(E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]prop-2-enamide;(E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[2-(2-propoxyethoxy)ethyl]prop-2-enamide;2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enoate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate
CID 163888055
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 2-aminoacetate
CID 177047687
(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144928034

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate (CID 177411368) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate is COCCOCCOCCOC(=O)/C(C#N)=C\c1ccc2cc(N3CCOCC3)ccc2c1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate?
The InChIKey is AGTAZLSEZRTJEO-QJOMJCCJSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-29-10-11-31-12-13-32-14-15-33-25(28)23(19-26)17-20-2-3-22-18-24(5-4-21(22)16-20)27-6-8-30-9-7-27/h2-5,16-18H,6-15H2,1H3/b23-17-.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate has a molecular weight of 454.52 g/mol, XLogP of 2.81, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 177411368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).