(E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid

C20H18N2O6 — CID 67643765

IUPAC(E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1cccc2ccc(Oc3nc(OC)cc(OC)n3)cc12
InChIInChI=1S/C20H18N2O6/c1-25-11-16(19(23)24)14-6-4-5-12-7-8-13(9-15(12)14)28-20-21-17(26-2)10-18(22-20)27-3/h4-11H,1-3H3,(H,23,24)/b16-11+
InChIKeyMCFJBRXHHLUYQU-LFIBNONCSA-N
MW382.37 g/mol
LogP3.51
Rot. Bonds7

About (E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid

(E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid (PubChem CID 67643765) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is (E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid
PubChem CID67643765
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name(E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1cccc2ccc(Oc3nc(OC)cc(OC)n3)cc12
InChIInChI=1S/C20H18N2O6/c1-25-11-16(19(23)24)14-6-4-5-12-7-8-13(9-15(12)14)28-20-21-17(26-2)10-18(22-20)27-3/h4-11H,1-3H3,(H,23,24)/b16-11+
InChIKeyMCFJBRXHHLUYQU-LFIBNONCSA-N
XLogP3.51
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-2-oxoacetate
CID 54269329
(E)-2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid
CID 67636725
2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid
CID 54443901
4-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 4615865
[3-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl] acetate
CID 134120094
3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-hydroxybenzoic acid
CID 142634334
(E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid
CID 172774964
(Z)-2-[2-[3-[hydroxy(phenyl)methyl]phenoxy]phenyl]-3-methoxyprop-2-enoic acid
CID 22243719
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid
CID 134122267
2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid
CID 173342076
3-[(Z)-1-carboxy-2-methoxyethenyl]-2-hydroxybenzoic acid
CID 173202004

Frequently Asked Questions

What is the IUPAC name of (E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid (CID 67643765) is (E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid is CO/C=C(/C(=O)O)c1cccc2ccc(Oc3nc(OC)cc(OC)n3)cc12.
What is the InChIKey of (E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid?
The InChIKey is MCFJBRXHHLUYQU-LFIBNONCSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-25-11-16(19(23)24)14-6-4-5-12-7-8-13(9-15(12)14)28-20-21-17(26-2)10-18(22-20)27-3/h4-11H,1-3H3,(H,23,24)/b16-11+.
What are the key properties of (E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid?
(E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid has a molecular weight of 382.37 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67643765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).