(E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide

C23H22N2O7 — CID 175692574

IUPAC(E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)NO
InChIInChI=1S/C23H22N2O7/c1-29-18-7-5-14(9-15(18)6-8-21(26)25-28)10-17(13-24)22(27)16-11-19(30-2)23(32-4)20(12-16)31-3/h5-12,28H,1-4H3,(H,25,26)/b8-6+,17-10?
InChIKeyVHTGZQCKJKHNOE-ILLSEFGJSA-N
MW438.44 g/mol
LogP3.03
Rot. Bonds9

About (E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide

(E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide (PubChem CID 175692574) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is (E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide
PubChem CID175692574
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Name(E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)NO
InChIInChI=1S/C23H22N2O7/c1-29-18-7-5-14(9-15(18)6-8-21(26)25-28)10-17(13-24)22(27)16-11-19(30-2)23(32-4)20(12-16)31-3/h5-12,28H,1-4H3,(H,25,26)/b8-6+,17-10?
InChIKeyVHTGZQCKJKHNOE-ILLSEFGJSA-N
XLogP3.03
TPSA127.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 175984016
N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 175546324
(E)-N-hydroxy-3-[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 130205516
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
(E)-N-hydroxy-3-[5-methoxy-2-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 130205526
(E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 8828201
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828924
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide (CID 175692574) is (E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide is COc1ccc(C=C(C#N)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)NO.
What is the InChIKey of (E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide?
The InChIKey is VHTGZQCKJKHNOE-ILLSEFGJSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-29-18-7-5-14(9-15(18)6-8-21(26)25-28)10-17(13-24)22(27)16-11-19(30-2)23(32-4)20(12-16)31-3/h5-12,28H,1-4H3,(H,25,26)/b8-6+,17-10?.
What are the key properties of (E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide?
(E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide has a molecular weight of 438.44 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-cyano-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-methoxyphenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 175692574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).