2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid

C20H20FNO3 — CID 139311604

IUPAC2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid
SMILESC=C(NC(C(=O)O)=C(C)C)c1ccc(Oc2ccccc2F)c(C)c1
InChIInChI=1S/C20H20FNO3/c1-12(2)19(20(23)24)22-14(4)15-9-10-17(13(3)11-15)25-18-8-6-5-7-16(18)21/h5-11,22H,4H2,1-3H3,(H,23,24)
InChIKeyIMYSJDFTRDYJJF-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.87
Rot. Bonds6

About 2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid

2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid (PubChem CID 139311604) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid
PubChem CID139311604
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid
SMILESC=C(NC(C(=O)O)=C(C)C)c1ccc(Oc2ccccc2F)c(C)c1
InChIInChI=1S/C20H20FNO3/c1-12(2)19(20(23)24)22-14(4)15-9-10-17(13(3)11-15)25-18-8-6-5-7-16(18)21/h5-11,22H,4H2,1-3H3,(H,23,24)
InChIKeyIMYSJDFTRDYJJF-UHFFFAOYSA-N
XLogP4.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-oxo-6-(2-phenoxyphenyl)-1H-pyridine-2-carboxylic acid
CID 138539091
3-hydroxy-4-oxo-6-(4-phenoxyphenyl)-1H-pyridine-2-carboxylic acid
CID 130424264
2-[[3-[[4-(4,5-Difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid
CID 53240996
(S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)amino)propionic acid
CID 68446549
2-[[4-[(4-Fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 3282648
2-[4-(4-fluorophenoxy)phenyl]-6-methyl-1H-pyridin-4-one
CID 11415191
(E)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 22148372
2-[[2-Fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-2-methylpropanoic acid
CID 46872161
(Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 58631552
(Z)-2-[(2-fluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 58631762
(Z)-2-benzamido-3-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58631847
(Z)-2-[(2,4-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 58631918

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid?
The IUPAC name of 2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid (CID 139311604) is 2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for 2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid is C=C(NC(C(=O)O)=C(C)C)c1ccc(Oc2ccccc2F)c(C)c1.
What is the InChIKey of 2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid?
The InChIKey is IMYSJDFTRDYJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-12(2)19(20(23)24)22-14(4)15-9-10-17(13(3)11-15)25-18-8-6-5-7-16(18)21/h5-11,22H,4H2,1-3H3,(H,23,24).
What are the key properties of 2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid?
2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid has a molecular weight of 341.38 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-fluorophenoxy)-3-methylphenyl]ethenylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 139311604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).