(Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid

C16H13F3N2O5 — CID 67667683

IUPAC(Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid
SMILESCO/C=C(\C(=O)O)c1c(OC)ncnc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O5/c1-24-7-11(15(22)23)12-13(25-2)20-8-21-14(12)26-10-5-3-4-9(6-10)16(17,18)19/h3-8H,1-2H3,(H,22,23)/b11-7-
InChIKeyQGHSOEPDOZIQJQ-XFFZJAGNSA-N
MW370.28 g/mol
LogP3.37
Rot. Bonds6

About (Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid

(Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 67667683) has the molecular formula C16H13F3N2O5 and a molecular weight of 370.28 g/mol. Its IUPAC name is (Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid
PubChem CID67667683
Molecular FormulaC16H13F3N2O5
Molecular Weight370.28 g/mol
Exact Mass370.08
IUPAC Name(Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid
SMILESCO/C=C(\C(=O)O)c1c(OC)ncnc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O5/c1-24-7-11(15(22)23)12-13(25-2)20-8-21-14(12)26-10-5-3-4-9(6-10)16(17,18)19/h3-8H,1-2H3,(H,22,23)/b11-7-
InChIKeyQGHSOEPDOZIQJQ-XFFZJAGNSA-N
XLogP3.37
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 53.37
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'}

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Related Compounds

2-[4-[3-(bromomethyl)phenoxy]-6-methoxypyrimidin-5-yl]-3-methoxyprop-2-enoic acid
CID 67742292
methyl 2-[4-methoxy-6-(3-phenoxyphenoxy)pyrimidin-5-yl]but-2-enoate
CID 57002182
1-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanone
CID 170916930
5-amino-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
CID 81446828
4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine
CID 11516885
5-methoxy-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
CID 103241247
3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid
CID 139654305
3-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate
CID 6930221
2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid
CID 139654304
6-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine
CID 20963306
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
2-methoxy-3-[4-methoxy-6-(3-methylphenoxy)pyrimidin-5-yl]prop-2-enoic acid
CID 67669368

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid (CID 67667683) is (Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid is CO/C=C(\C(=O)O)c1c(OC)ncnc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is QGHSOEPDOZIQJQ-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H13F3N2O5/c1-24-7-11(15(22)23)12-13(25-2)20-8-21-14(12)26-10-5-3-4-9(6-10)16(17,18)19/h3-8H,1-2H3,(H,22,23)/b11-7-.
What are the key properties of (Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid?
(Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 370.28 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methoxy-2-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 67667683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).