(E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid

C22H20N2O5 — CID 172774964

IUPAC(E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1Oc1cccc(Oc2ncc(C)c(C)n2)c1
InChIInChI=1S/C22H20N2O5/c1-14-12-23-22(24-15(14)2)29-17-8-6-7-16(11-17)28-20-10-5-4-9-18(20)19(13-27-3)21(25)26/h4-13H,1-3H3,(H,25,26)/b19-13+
InChIKeyNLRFQOCYRJGEDV-CPNJWEJPSA-N
MW392.41 g/mol
LogP4.75
Rot. Bonds7

About (E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid

(E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 172774964) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is (E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID172774964
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name(E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1Oc1cccc(Oc2ncc(C)c(C)n2)c1
InChIInChI=1S/C22H20N2O5/c1-14-12-23-22(24-15(14)2)29-17-8-6-7-16(11-17)28-20-10-5-4-9-18(20)19(13-27-3)21(25)26/h4-13H,1-3H3,(H,25,26)/b19-13+
InChIKeyNLRFQOCYRJGEDV-CPNJWEJPSA-N
XLogP4.75
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-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

methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate
CID 66620695
(Z)-2-[2-[3-[hydroxy(phenyl)methyl]phenoxy]phenyl]-3-methoxyprop-2-enoic acid
CID 22243719
2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid
CID 173342076
3-methoxy-2-[2-(3-phenoxycarbonylphenoxy)phenyl]prop-2-enoic acid
CID 151245720
methyl 3-methoxy-2-[2-[(4-phenoxy-1,3,5-triazin-2-yl)oxy]phenyl]prop-2-enoate
CID 54201537
(Z)-3-methoxy-2-[2-[[4-(2-propylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]prop-2-enoic acid
CID 22243759
methyl 2-[2-(3-anilinophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 54157261
methyl (Z)-2-[2-(3-aminophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 67784963
methyl (E)-3-methoxy-2-[2-[3-(N-methylanilino)phenoxy]phenyl]prop-2-enoate
CID 15125736
methyl 3-methoxy-2-[2-[(6-methyl-3-pyridinyl)oxy]phenyl]prop-2-enoate
CID 54282880
(E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid
CID 67643765
3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid
CID 54476802

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid (CID 172774964) is (E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid is CO/C=C(/C(=O)O)c1ccccc1Oc1cccc(Oc2ncc(C)c(C)n2)c1.
What is the InChIKey of (E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is NLRFQOCYRJGEDV-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-14-12-23-22(24-15(14)2)29-17-8-6-7-16(11-17)28-20-10-5-4-9-18(20)19(13-27-3)21(25)26/h4-13H,1-3H3,(H,25,26)/b19-13+.
What are the key properties of (E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid?
(E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 392.41 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 172774964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).