methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate

C22H20N2O5 — CID 66620695

IUPACmethyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1cccc(Oc2ncc(C)cn2)c1
InChIInChI=1S/C22H20N2O5/c1-15-12-23-22(24-13-15)29-17-8-6-7-16(11-17)28-20-10-5-4-9-18(20)19(14-26-2)21(25)27-3/h4-14H,1-3H3/b19-14+
InChIKeyLSUAEGKHOVSUKQ-XMHGGMMESA-N
MW392.41 g/mol
LogP4.53
Rot. Bonds7

About methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate (PubChem CID 66620695) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate
PubChem CID66620695
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Namemethyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1cccc(Oc2ncc(C)cn2)c1
InChIInChI=1S/C22H20N2O5/c1-15-12-23-22(24-13-15)29-17-8-6-7-16(11-17)28-20-10-5-4-9-18(20)19(14-26-2)21(25)27-3/h4-14H,1-3H3/b19-14+
InChIKeyLSUAEGKHOVSUKQ-XMHGGMMESA-N
XLogP4.53
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.53
H-Bond Donors ≤ 50
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 (Z)-2-[2-(3-aminophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 67784963
methyl 2-[2-(3-anilinophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 54157261
methyl 3-methoxy-2-[2-[(6-methyl-3-pyridinyl)oxy]phenyl]prop-2-enoate
CID 54282880
(E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid
CID 172774964
methyl (E)-3-methoxy-2-[2-[3-(N-methylanilino)phenoxy]phenyl]prop-2-enoate
CID 15125736
methyl 3-methoxy-2-[2-[(4-phenoxy-1,3,5-triazin-2-yl)oxy]phenyl]prop-2-enoate
CID 54201537
methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate
CID 69019717
methyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate
CID 5085833
(Z)-2-[2-[3-[hydroxy(phenyl)methyl]phenoxy]phenyl]-3-methoxyprop-2-enoic acid
CID 22243719
methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
CID 160938995
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443
methyl 2-[2-(6-chloropyrazin-2-yl)oxyphenyl]-3-methoxyprop-2-enoate
CID 54220011

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate (CID 66620695) is methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1Oc1cccc(Oc2ncc(C)cn2)c1.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate?
The InChIKey is LSUAEGKHOVSUKQ-XMHGGMMESA-N. The full InChI is InChI=1S/C22H20N2O5/c1-15-12-23-22(24-13-15)29-17-8-6-7-16(11-17)28-20-10-5-4-9-18(20)19(14-26-2)21(25)27-3/h4-14H,1-3H3/b19-14+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate has a molecular weight of 392.41 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 66620695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).