[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate

C27H28N2O6 — CID 71967234

IUPAC[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate
SMILESC=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)C=Cc2ccc(OCC)c(OCC)c2)c(OC)c1
InChIInChI=1S/C27H28N2O6/c1-5-14-29-27(31)21(18-28)15-20-9-12-23(24(17-20)32-4)35-26(30)13-10-19-8-11-22(33-6-2)25(16-19)34-7-3/h5,8-13,15-17H,1,6-7,14H2,2-4H3,(H,29,31)
InChIKeyDRKBCESCRAIWLJ-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.32
Rot. Bonds12

About [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate

[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate (PubChem CID 71967234) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate
PubChem CID71967234
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate
SMILESC=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)C=Cc2ccc(OCC)c(OCC)c2)c(OC)c1
InChIInChI=1S/C27H28N2O6/c1-5-14-29-27(31)21(18-28)15-20-9-12-23(24(17-20)32-4)35-26(30)13-10-19-8-11-22(33-6-2)25(16-19)34-7-3/h5,8-13,15-17H,1,6-7,14H2,2-4H3,(H,29,31)
InChIKeyDRKBCESCRAIWLJ-UHFFFAOYSA-N
XLogP4.32
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 5056312
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 6521725
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19178249
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 19185082
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate
CID 5059549
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate
CID 5059554
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2-chlorophenoxy)acetate
CID 5059669
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 19195311
(E)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124628043
methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
CID 1180283
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate (CID 71967234) is [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate is C=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)C=Cc2ccc(OCC)c(OCC)c2)c(OC)c1.
What is the InChIKey of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate?
The InChIKey is DRKBCESCRAIWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-5-14-29-27(31)21(18-28)15-20-9-12-23(24(17-20)32-4)35-26(30)13-10-19-8-11-22(33-6-2)25(16-19)34-7-3/h5,8-13,15-17H,1,6-7,14H2,2-4H3,(H,29,31).
What are the key properties of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate?
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate has a molecular weight of 476.53 g/mol, XLogP of 4.32, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71967234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).