(E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid

C19H18N2O3 — CID 5385643

IUPAC(E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCN(C)c1ccc2c(c1)Cc1cc(NC(=O)/C=C/C(=O)O)ccc1-2
InChIInChI=1S/C19H18N2O3/c1-21(2)15-4-6-17-13(11-15)9-12-10-14(3-5-16(12)17)20-18(22)7-8-19(23)24/h3-8,10-11H,9H2,1-2H3,(H,20,22)(H,23,24)/b8-7+
InChIKeyGJHCFZOGAKBSNR-BQYQJAHWSA-N
MW322.36 g/mol
LogP2.90
Rot. Bonds4

About (E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 5385643) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID5385643
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCN(C)c1ccc2c(c1)Cc1cc(NC(=O)/C=C/C(=O)O)ccc1-2
InChIInChI=1S/C19H18N2O3/c1-21(2)15-4-6-17-13(11-15)9-12-10-14(3-5-16(12)17)20-18(22)7-8-19(23)24/h3-8,10-11H,9H2,1-2H3,(H,20,22)(H,23,24)/b8-7+
InChIKeyGJHCFZOGAKBSNR-BQYQJAHWSA-N
XLogP2.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-4-[(7-hydroxy-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid
CID 6046942
(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid
CID 107699575
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid
CID 70362896
(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid
CID 82036897
(E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18894841
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
(E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid
CID 17202441
4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid
CID 3401413
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid (CID 5385643) is (E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid is CN(C)c1ccc2c(c1)Cc1cc(NC(=O)/C=C/C(=O)O)ccc1-2.
What is the InChIKey of (E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is GJHCFZOGAKBSNR-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-21(2)15-4-6-17-13(11-15)9-12-10-14(3-5-16(12)17)20-18(22)7-8-19(23)24/h3-8,10-11H,9H2,1-2H3,(H,20,22)(H,23,24)/b8-7+.
What are the key properties of (E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[7-(dimethylamino)-9H-fluoren-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 5385643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).