disodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate

C22H22N2Na2O4 — CID 54692963

IUPACdisodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate
SMILESC/C([O-])=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C(/C)[O-])c(C)c2)cc1C.[Na+].[Na+]
InChIInChI=1S/C22H24N2O4.2Na/c1-13-9-17(5-7-19(13)23-21(27)11-15(3)25)18-6-8-20(14(2)10-18)24-22(28)12-16(4)26;;/h5-12,25-26H,1-4H3,(H,23,27)(H,24,28);;/q;2*+1/p-2/b15-11-,16-12-;;
InChIKeyHXOJOSIMXTZZOD-NRGJZUQCSA-L
MW424.41 g/mol
LogP-3.62
Rot. Bonds5

About disodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate

disodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate (PubChem CID 54692963) has the molecular formula C22H22N2Na2O4 and a molecular weight of 424.41 g/mol. Its IUPAC name is disodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate.

Molecular Properties

Compound Namedisodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate
PubChem CID54692963
Molecular FormulaC22H22N2Na2O4
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Namedisodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate
SMILESC/C([O-])=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C(/C)[O-])c(C)c2)cc1C.[Na+].[Na+]
InChIInChI=1S/C22H24N2O4.2Na/c1-13-9-17(5-7-19(13)23-21(27)11-15(3)25)18-6-8-20(14(2)10-18)24-22(28)12-16(4)26;;/h5-12,25-26H,1-4H3,(H,23,27)(H,24,28);;/q;2*+1/p-2/b15-11-,16-12-;;
InChIKeyHXOJOSIMXTZZOD-NRGJZUQCSA-L
XLogP-3.62
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 5-3.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-3-hydroxybut-2-enamide
CID 86134695
2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate
CID 6962175
1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 4151875
methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate
CID 28638271
N-[4-[4-[(3,5-dimethylbenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dimethylbenzamide
CID 3343453
(E)-3-(2,4-dichlorophenyl)-N-[4-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-methylphenyl]-2-methylphenyl]prop-2-enamide
CID 6015566
N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide
CID 4180295
N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
CID 3882039
N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 43699406
4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate
CID 54731669
(E)-N-(2,4-dimethylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 969096
2-chloro-N-[4-[4-[(2-chlorobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 2313060

Frequently Asked Questions

What is the IUPAC name of disodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate?
The IUPAC name of disodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate (CID 54692963) is disodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate.
What is the SMILES notation for disodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate?
The canonical SMILES for disodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate is C/C([O-])=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C(/C)[O-])c(C)c2)cc1C.[Na+].[Na+].
What is the InChIKey of disodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate?
The InChIKey is HXOJOSIMXTZZOD-NRGJZUQCSA-L. The full InChI is InChI=1S/C22H24N2O4.2Na/c1-13-9-17(5-7-19(13)23-21(27)11-15(3)25)18-6-8-20(14(2)10-18)24-22(28)12-16(4)26;;/h5-12,25-26H,1-4H3,(H,23,27)(H,24,28);;/q;2*+1/p-2/b15-11-,16-12-;;.
What are the key properties of disodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate?
disodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate has a molecular weight of 424.41 g/mol, XLogP of -3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(Z)-4-[2-methyl-4-[3-methyl-4-[[(Z)-3-oxidobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-en-2-olate is sourced from PubChem (CID 54692963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).