4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

C30H28N2O5 — CID 126076568

IUPAC4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc(OC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H28N2O5/c1-5-6-24-14-22(15-25(17-31)29(33)32-26-12-7-19(2)13-20(26)3)16-27(36-4)28(24)37-18-21-8-10-23(11-9-21)30(34)35/h5,7-16H,1,6,18H2,2-4H3,(H,32,33)(H,34,35)/b25-15+
InChIKeyDUWKIDGZMDBPQV-MFKUBSTISA-N
MW496.56 g/mol
LogP5.86
Rot. Bonds10

About 4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 126076568) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
PubChem CID126076568
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc(OC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H28N2O5/c1-5-6-24-14-22(15-25(17-31)29(33)32-26-12-7-19(2)13-20(26)3)16-27(36-4)28(24)37-18-21-8-10-23(11-9-21)30(34)35/h5,7-16H,1,6,18H2,2-4H3,(H,32,33)(H,34,35)/b25-15+
InChIKeyDUWKIDGZMDBPQV-MFKUBSTISA-N
XLogP5.86
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126082238
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126080922
(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 124534485
(E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126073560
methyl 4-[[(E)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)prop-2-enoyl]amino]benzoate
CID 126074123
4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126081107
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126074936
4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126078716
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126080010
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide
CID 126000599
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126234395
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 124529656

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 126076568) is 4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc(OC)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The InChIKey is DUWKIDGZMDBPQV-MFKUBSTISA-N. The full InChI is InChI=1S/C30H28N2O5/c1-5-6-24-14-22(15-25(17-31)29(33)32-26-12-7-19(2)13-20(26)3)16-27(36-4)28(24)37-18-21-8-10-23(11-9-21)30(34)35/h5,7-16H,1,6,18H2,2-4H3,(H,32,33)(H,34,35)/b25-15+.
What are the key properties of 4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 496.56 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126076568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).