(Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid

C20H21NO5 — CID 139831726

IUPAC(Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid
SMILESCOC(OC)(c1ccccc1)c1ccc(CNC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C20H21NO5/c1-25-20(26-2,16-6-4-3-5-7-16)17-10-8-15(9-11-17)14-21-18(22)12-13-19(23)24/h3-13H,14H2,1-2H3,(H,21,22)(H,23,24)/b13-12-
InChIKeyXGQHQDOSRXXMRE-SEYXRHQNSA-N
MW355.39 g/mol
LogP2.44
Rot. Bonds8

About (Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid

(Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid (PubChem CID 139831726) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid
PubChem CID139831726
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid
SMILESCOC(OC)(c1ccccc1)c1ccc(CNC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C20H21NO5/c1-25-20(26-2,16-6-4-3-5-7-16)17-10-8-15(9-11-17)14-21-18(22)12-13-19(23)24/h3-13H,14H2,1-2H3,(H,21,22)(H,23,24)/b13-12-
InChIKeyXGQHQDOSRXXMRE-SEYXRHQNSA-N
XLogP2.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 716975
(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 711811
4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid
CID 76927345
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691
(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
CID 45100336
(2Z,4Z)-N,N'-dibenzylhexa-2,4-dienediamide
CID 102438932
(E)-N-[(4-tert-butylphenyl)methyl]but-2-enamide
CID 110470259
(E)-4-[(2-methoxy-4-pyridinyl)methylamino]-4-oxobut-2-enoic acid
CID 55141133
(2E,4E)-N-benzylhexa-2,4-dienamide
CID 15743128
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide
CID 73386163
(E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 115177207

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid (CID 139831726) is (Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid is COC(OC)(c1ccccc1)c1ccc(CNC(=O)/C=C\C(=O)O)cc1.
What is the InChIKey of (Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid?
The InChIKey is XGQHQDOSRXXMRE-SEYXRHQNSA-N. The full InChI is InChI=1S/C20H21NO5/c1-25-20(26-2,16-6-4-3-5-7-16)17-10-8-15(9-11-17)14-21-18(22)12-13-19(23)24/h3-13H,14H2,1-2H3,(H,21,22)(H,23,24)/b13-12-.
What are the key properties of (Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid?
(Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 139831726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).