2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C22H16ClFN2O4 — CID 59304895

IUPAC2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(OCc3cccc(-c4ccc(F)c(Cl)c4)c3)[nH]c(=O)c12
InChIInChI=1S/C22H16ClFN2O4/c1-2-13-10-18(27)30-21-19(13)20(28)25-22(26-21)29-11-12-4-3-5-14(8-12)15-6-7-17(24)16(23)9-15/h3-10H,2,11H2,1H3,(H,25,26,28)
InChIKeyXOIPBAGEKOXQQI-UHFFFAOYSA-N
MW426.83 g/mol
LogP4.48
Rot. Bonds5

About 2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 59304895) has the molecular formula C22H16ClFN2O4 and a molecular weight of 426.83 g/mol. Its IUPAC name is 2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID59304895
Molecular FormulaC22H16ClFN2O4
Molecular Weight426.83 g/mol
Exact Mass426.08
IUPAC Name2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(OCc3cccc(-c4ccc(F)c(Cl)c4)c3)[nH]c(=O)c12
InChIInChI=1S/C22H16ClFN2O4/c1-2-13-10-18(27)30-21-19(13)20(28)25-22(26-21)29-11-12-4-3-5-14(8-12)15-6-7-17(24)16(23)9-15/h3-10H,2,11H2,1H3,(H,25,26,28)
InChIKeyXOIPBAGEKOXQQI-UHFFFAOYSA-N
XLogP4.48
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 59304895) is 2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(OCc3cccc(-c4ccc(F)c(Cl)c4)c3)[nH]c(=O)c12.
What is the InChIKey of 2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is XOIPBAGEKOXQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4/c1-2-13-10-18(27)30-21-19(13)20(28)25-22(26-21)29-11-12-4-3-5-14(8-12)15-6-7-17(24)16(23)9-15/h3-10H,2,11H2,1H3,(H,25,26,28).
What are the key properties of 2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 426.83 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 59304895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).