[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate

C27H26N2O7 — CID 19204005

IUPAC[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)C(C)Oc1cccc(OC)c1
InChIInChI=1S/C27H26N2O7/c1-4-33-25-14-19(13-20(16-28)26(30)29-17-23-9-6-12-34-23)10-11-24(25)36-27(31)18(2)35-22-8-5-7-21(15-22)32-3/h5-15,18H,4,17H2,1-3H3,(H,29,30)/b20-13+
InChIKeyZYTLLVUBECOTLM-DEDYPNTBSA-N
MW490.51 g/mol
LogP4.28
Rot. Bonds11

About [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate (PubChem CID 19204005) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate
PubChem CID19204005
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)C(C)Oc1cccc(OC)c1
InChIInChI=1S/C27H26N2O7/c1-4-33-25-14-19(13-20(16-28)26(30)29-17-23-9-6-12-34-23)10-11-24(25)36-27(31)18(2)35-22-8-5-7-21(15-22)32-3/h5-15,18H,4,17H2,1-3H3,(H,29,30)/b20-13+
InChIKeyZYTLLVUBECOTLM-DEDYPNTBSA-N
XLogP4.28
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate
CID 19203405
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbutanoate
CID 19204211
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate
CID 19196668
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182143
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 19195311
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate
CID 19196281
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3,4-dichlorobenzoate
CID 19195088
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
CID 19179820
2-cyano-N-(furan-2-ylmethyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 4815927
(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 6520736
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 4992063

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate?
The IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate (CID 19204005) is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate?
The canonical SMILES for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate is CCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)C(C)Oc1cccc(OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate?
The InChIKey is ZYTLLVUBECOTLM-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-4-33-25-14-19(13-20(16-28)26(30)29-17-23-9-6-12-34-23)10-11-24(25)36-27(31)18(2)35-22-8-5-7-21(15-22)32-3/h5-15,18H,4,17H2,1-3H3,(H,29,30)/b20-13+.
What are the key properties of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate?
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate has a molecular weight of 490.51 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate is sourced from PubChem (CID 19204005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).