2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid

C23H28FNO4 — CID 66970120

IUPAC2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1COc1ccc(N(C)CC(C)C)cc1F
InChIInChI=1S/C23H28FNO4/c1-15(2)13-25(4)18-10-11-21(20(24)12-18)29-14-17-8-6-7-9-19(17)22(23(26)27)16(3)28-5/h6-12,15H,13-14H2,1-5H3,(H,26,27)
InChIKeyLYPQHPAYCWYCGI-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.96
Rot. Bonds9

About 2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid

2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid (PubChem CID 66970120) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is 2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid.

Molecular Properties

Compound Name2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
PubChem CID66970120
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Name2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1COc1ccc(N(C)CC(C)C)cc1F
InChIInChI=1S/C23H28FNO4/c1-15(2)13-25(4)18-10-11-21(20(24)12-18)29-14-17-8-6-7-9-19(17)22(23(26)27)16(3)28-5/h6-12,15H,13-14H2,1-5H3,(H,26,27)
InChIKeyLYPQHPAYCWYCGI-UHFFFAOYSA-N
XLogP4.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid
CID 67765035
methyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 11682739
2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 69304211
2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 69303441
2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 173157158
2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 173157164
4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid
CID 115122927
[2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645579
1-(3-fluoro-4-methoxy-N-methylanilino)propan-2-one
CID 115234535
3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid
CID 66970244
5-chloro-2-[(2,4-difluorophenoxy)methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 141125072
2-[(2,4-difluorophenoxy)methyl]-N-(1-methylpyrazol-3-yl)benzamide
CID 4774851

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?
The IUPAC name of 2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid (CID 66970120) is 2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid.
What is the SMILES notation for 2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?
The canonical SMILES for 2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid is COC(C)=C(C(=O)O)c1ccccc1COc1ccc(N(C)CC(C)C)cc1F.
What is the InChIKey of 2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?
The InChIKey is LYPQHPAYCWYCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO4/c1-15(2)13-25(4)18-10-11-21(20(24)12-18)29-14-17-8-6-7-9-19(17)22(23(26)27)16(3)28-5/h6-12,15H,13-14H2,1-5H3,(H,26,27).
What are the key properties of 2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?
2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid has a molecular weight of 401.48 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid is sourced from PubChem (CID 66970120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).