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

C21H18N2O6 — CID 5381202

IUPAC(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(Cc2ccc(NC(=O)/C=C\C(=O)O)cc2)cc1
InChIInChI=1S/C21H18N2O6/c24-18(9-11-20(26)27)22-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)23-19(25)10-12-21(28)29/h1-12H,13H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/b11-9-,12-10-
InChIKeyUEPLPNFSKRYEKO-HWAYABPNSA-N
MW394.38 g/mol
LogP2.44
Rot. Bonds8

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

(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 5381202) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
PubChem CID5381202
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(Cc2ccc(NC(=O)/C=C\C(=O)O)cc2)cc1
InChIInChI=1S/C21H18N2O6/c24-18(9-11-20(26)27)22-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)23-19(25)10-12-21(28)29/h1-12H,13H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/b11-9-,12-10-
InChIKeyUEPLPNFSKRYEKO-HWAYABPNSA-N
XLogP2.44
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid (CID 5381202) is (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc(Cc2ccc(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]methyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is UEPLPNFSKRYEKO-HWAYABPNSA-N. The full InChI is InChI=1S/C21H18N2O6/c24-18(9-11-20(26)27)22-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)23-19(25)10-12-21(28)29/h1-12H,13H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/b11-9-,12-10-.
What are the key properties of (Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 394.38 g/mol, XLogP of 2.44, 8 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]methyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 5381202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).