(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid

C20H16N2O6Se2 — CID 118736424

IUPAC(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc([Se][Se]c2ccc(NC(=O)/C=C\C(=O)O)cc2)cc1
InChIInChI=1S/C20H16N2O6Se2/c23-17(9-11-19(25)26)21-13-1-5-15(6-2-13)29-30-16-7-3-14(4-8-16)22-18(24)10-12-20(27)28/h1-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b11-9-,12-10-
InChIKeyOKCSDWKTIQNPRL-HWAYABPNSA-N
MW538.28 g/mol
LogP0.12
Rot. Bonds9

About (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid

(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 118736424) has the molecular formula C20H16N2O6Se2 and a molecular weight of 538.28 g/mol. Its IUPAC name is (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
PubChem CID118736424
Molecular FormulaC20H16N2O6Se2
Molecular Weight538.28 g/mol
Exact Mass539.93
IUPAC Name(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc([Se][Se]c2ccc(NC(=O)/C=C\C(=O)O)cc2)cc1
InChIInChI=1S/C20H16N2O6Se2/c23-17(9-11-19(25)26)21-13-1-5-15(6-2-13)29-30-16-7-3-14(4-8-16)22-18(24)10-12-20(27)28/h1-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b11-9-,12-10-
InChIKeyOKCSDWKTIQNPRL-HWAYABPNSA-N
XLogP0.12
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.28
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid
CID 118736418
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
CID 745490
(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
CID 699500
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid (CID 118736424) is (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc([Se][Se]c2ccc(NC(=O)/C=C\C(=O)O)cc2)cc1.
What is the InChIKey of (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is OKCSDWKTIQNPRL-HWAYABPNSA-N. The full InChI is InChI=1S/C20H16N2O6Se2/c23-17(9-11-19(25)26)21-13-1-5-15(6-2-13)29-30-16-7-3-14(4-8-16)22-18(24)10-12-20(27)28/h1-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b11-9-,12-10-.
What are the key properties of (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid?
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 538.28 g/mol, XLogP of 0.12, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 118736424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).