[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate

C27H30N2O6 — CID 19228192

IUPAC[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate
SMILESCCc1ccc(OCCCC(=O)Oc2ccc(/C=C(\C#N)C(=O)N3CCOCC3)cc2OC)cc1
InChIInChI=1S/C27H30N2O6/c1-3-20-6-9-23(10-7-20)34-14-4-5-26(30)35-24-11-8-21(18-25(24)32-2)17-22(19-28)27(31)29-12-15-33-16-13-29/h6-11,17-18H,3-5,12-16H2,1-2H3/b22-17+
InChIKeyXBFYQXSPJLUGSF-OQKWZONESA-N
MW478.55 g/mol
LogP3.79
Rot. Bonds10

About [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate

[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate (PubChem CID 19228192) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate
PubChem CID19228192
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate
SMILESCCc1ccc(OCCCC(=O)Oc2ccc(/C=C(\C#N)C(=O)N3CCOCC3)cc2OC)cc1
InChIInChI=1S/C27H30N2O6/c1-3-20-6-9-23(10-7-20)34-14-4-5-26(30)35-24-11-8-21(18-25(24)32-2)17-22(19-28)27(31)29-12-15-33-16-13-29/h6-11,17-18H,3-5,12-16H2,1-2H3/b22-17+
InChIKeyXBFYQXSPJLUGSF-OQKWZONESA-N
XLogP3.79
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-propan-2-ylphenoxy)butanoate
CID 19229207
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229338
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate
CID 19228090
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19226593
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226222
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate
CID 19226608
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate
CID 1407507
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 19227819
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-bromophenoxy)acetate
CID 19227905
ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate
CID 3610975
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 19229009
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
CID 19227458

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate?
The IUPAC name of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate (CID 19228192) is [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate?
The canonical SMILES for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate is CCc1ccc(OCCCC(=O)Oc2ccc(/C=C(\C#N)C(=O)N3CCOCC3)cc2OC)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate?
The InChIKey is XBFYQXSPJLUGSF-OQKWZONESA-N. The full InChI is InChI=1S/C27H30N2O6/c1-3-20-6-9-23(10-7-20)34-14-4-5-26(30)35-24-11-8-21(18-25(24)32-2)17-22(19-28)27(31)29-12-15-33-16-13-29/h6-11,17-18H,3-5,12-16H2,1-2H3/b22-17+.
What are the key properties of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate?
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate has a molecular weight of 478.55 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-ethylphenoxy)butanoate is sourced from PubChem (CID 19228192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).