[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate

C28H23N3O5 — CID 19196269

IUPAC[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc(/C=C(\C#N)C(=O)NCc3ccco3)cc2)cc1
InChIInChI=1S/C28H23N3O5/c1-2-13-34-24-9-5-21(6-10-24)16-23(18-30)28(33)36-25-11-7-20(8-12-25)15-22(17-29)27(32)31-19-26-4-3-14-35-26/h3-12,14-16H,2,13,19H2,1H3,(H,31,32)/b22-15+,23-16+
InChIKeyGPYLMEGJYJSOCN-QAOSGDJLSA-N
MW481.51 g/mol
LogP4.80
Rot. Bonds10

About [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate (PubChem CID 19196269) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
PubChem CID19196269
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc(/C=C(\C#N)C(=O)NCc3ccco3)cc2)cc1
InChIInChI=1S/C28H23N3O5/c1-2-13-34-24-9-5-21(6-10-24)16-23(18-30)28(33)36-25-11-7-20(8-12-25)15-22(17-29)27(32)31-19-26-4-3-14-35-26/h3-12,14-16H,2,13,19H2,1H3,(H,31,32)/b22-15+,23-16+
InChIKeyGPYLMEGJYJSOCN-QAOSGDJLSA-N
XLogP4.80
TPSA125.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(Z)-3-(4-butoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 19175664
2-cyano-N-(furan-2-ylmethyl)-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 4617800
2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4809578
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195004
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195054
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 19197437
(E)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 2139820
2-cyano-N-(furan-2-ylmethyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 4815927
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate
CID 19203339
(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 2792690
(E)-2-cyano-N-(furan-2-ylmethyl)-3-naphthalen-2-ylprop-2-enamide
CID 7480965

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate (CID 19196269) is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc(/C=C(\C#N)C(=O)NCc3ccco3)cc2)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
The InChIKey is GPYLMEGJYJSOCN-QAOSGDJLSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-2-13-34-24-9-5-21(6-10-24)16-23(18-30)28(33)36-25-11-7-20(8-12-25)15-22(17-29)27(32)31-19-26-4-3-14-35-26/h3-12,14-16H,2,13,19H2,1H3,(H,31,32)/b22-15+,23-16+.
What are the key properties of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate has a molecular weight of 481.51 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19196269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).