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

C19H18FNO5 — CID 54689354

IUPAC(Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCN(Cc1ccccc1OCc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C19H18FNO5/c1-21(18(23)10-16(22)19(24)25)11-14-4-2-3-5-17(14)26-12-13-6-8-15(20)9-7-13/h2-10,22H,11-12H2,1H3,(H,24,25)/b16-10-
InChIKeyHBRWIMMTDIXKRW-YBEGLDIGSA-N
MW359.35 g/mol
LogP2.89
Rot. Bonds7

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

(Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689354) has the molecular formula C19H18FNO5 and a molecular weight of 359.35 g/mol. Its IUPAC name is (Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689354
Molecular FormulaC19H18FNO5
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name(Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCN(Cc1ccccc1OCc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C19H18FNO5/c1-21(18(23)10-16(22)19(24)25)11-14-4-2-3-5-17(14)26-12-13-6-8-15(20)9-7-13/h2-10,22H,11-12H2,1H3,(H,24,25)/b16-10-
InChIKeyHBRWIMMTDIXKRW-YBEGLDIGSA-N
XLogP2.89
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689315
(2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 127036014
3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 94870765
(Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54706524
(E)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 87892804
5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid
CID 66789734
(Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689300
N,2-bis(4-fluorophenyl)-N-[2-(2-phenylmethoxyphenyl)ethyl]acetamide
CID 23440757
(Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689319
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
3-(4-fluorophenyl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 134049187
4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294879

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689354) is (Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid is CN(Cc1ccccc1OCc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is HBRWIMMTDIXKRW-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H18FNO5/c1-21(18(23)10-16(22)19(24)25)11-14-4-2-3-5-17(14)26-12-13-6-8-15(20)9-7-13/h2-10,22H,11-12H2,1H3,(H,24,25)/b16-10-.
What are the key properties of (Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 359.35 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).