(E)-4-(dibenzylamino)-4-oxobut-2-enoic acid

C18H17NO3 — CID 713354

IUPAC(E)-4-(dibenzylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H17NO3/c20-17(11-12-18(21)22)19(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,22)/b12-11+
InChIKeyIKYXHWTZDKHFSL-VAWYXSNFSA-N
MW295.34 g/mol
LogP2.86
Rot. Bonds6

About (E)-4-(dibenzylamino)-4-oxobut-2-enoic acid

(E)-4-(dibenzylamino)-4-oxobut-2-enoic acid (PubChem CID 713354) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (E)-4-(dibenzylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(dibenzylamino)-4-oxobut-2-enoic acid
PubChem CID713354
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(E)-4-(dibenzylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H17NO3/c20-17(11-12-18(21)22)19(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,22)/b12-11+
InChIKeyIKYXHWTZDKHFSL-VAWYXSNFSA-N
XLogP2.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-4-(dibenzylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(dibenzylamino)-4-oxobut-2-enoic acid (CID 713354) is (E)-4-(dibenzylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(dibenzylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(dibenzylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (E)-4-(dibenzylamino)-4-oxobut-2-enoic acid?
The InChIKey is IKYXHWTZDKHFSL-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H17NO3/c20-17(11-12-18(21)22)19(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,22)/b12-11+.
What are the key properties of (E)-4-(dibenzylamino)-4-oxobut-2-enoic acid?
(E)-4-(dibenzylamino)-4-oxobut-2-enoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dibenzylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 713354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).