(Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid

C19H18FNO4 — CID 54689281

IUPAC(Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCN(Cc1cccc(Cc2ccc(F)cc2)c1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C19H18FNO4/c1-21(18(23)11-17(22)19(24)25)12-15-4-2-3-14(10-15)9-13-5-7-16(20)8-6-13/h2-8,10-11,22H,9,12H2,1H3,(H,24,25)/b17-11-
InChIKeyCSZPVQRKUJSGKS-BOPFTXTBSA-N
MW343.35 g/mol
LogP2.90
Rot. Bonds6

About (Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689281) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is (Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689281
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name(Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCN(Cc1cccc(Cc2ccc(F)cc2)c1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C19H18FNO4/c1-21(18(23)11-17(22)19(24)25)12-15-4-2-3-14(10-15)9-13-5-7-16(20)8-6-13/h2-8,10-11,22H,9,12H2,1H3,(H,24,25)/b17-11-
InChIKeyCSZPVQRKUJSGKS-BOPFTXTBSA-N
XLogP2.90
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689281) is (Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid is CN(Cc1cccc(Cc2ccc(F)cc2)c1)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is CSZPVQRKUJSGKS-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-21(18(23)11-17(22)19(24)25)12-15-4-2-3-14(10-15)9-13-5-7-16(20)8-6-13/h2-8,10-11,22H,9,12H2,1H3,(H,24,25)/b17-11-.
What are the key properties of (Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 343.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).