4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

C25H28N2O4 — CID 45465646

IUPAC4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCC(C)(C)c1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H28N2O4/c1-24(2,3)19-12-15(13-20(21(19)28)25(4,5)6)11-17(14-26)22(29)27-18-9-7-16(8-10-18)23(30)31/h7-13,28H,1-6H3,(H,27,29)(H,30,31)/b17-11+
InChIKeyPMIQFBAMDRMCID-GZTJUZNOSA-N
MW420.51 g/mol
LogP5.23
Rot. Bonds4

About 4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 45465646) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID45465646
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCC(C)(C)c1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H28N2O4/c1-24(2,3)19-12-15(13-20(21(19)28)25(4,5)6)11-17(14-26)22(29)27-18-9-7-16(8-10-18)23(30)31/h7-13,28H,1-6H3,(H,27,29)(H,30,31)/b17-11+
InChIKeyPMIQFBAMDRMCID-GZTJUZNOSA-N
XLogP5.23
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid with MolForge

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Related Compounds

N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 3290569
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 10182002
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 132805801
2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134715
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3671587
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222
2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 3068706
(Z)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 92968609
4-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823375
4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 126806158

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 45465646) is 4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid is CC(C)(C)c1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is PMIQFBAMDRMCID-GZTJUZNOSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-24(2,3)19-12-15(13-20(21(19)28)25(4,5)6)11-17(14-26)22(29)27-18-9-7-16(8-10-18)23(30)31/h7-13,28H,1-6H3,(H,27,29)(H,30,31)/b17-11+.
What are the key properties of 4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 420.51 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 45465646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).