2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid

C16H16Cl2O4 — CID 15954937

IUPAC2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1oc1c(Cl)ccc(Cl)c21
InChIInChI=1S/C16H16Cl2O4/c1-2-6-16(8-12(19)20)15-9(5-7-21-16)13-10(17)3-4-11(18)14(13)22-15/h3-4H,2,5-8H2,1H3,(H,19,20)
InChIKeyCXFDUKPPFNLZQM-UHFFFAOYSA-N
MW343.21 g/mol
LogP4.78
Rot. Bonds4

About 2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid

2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid (PubChem CID 15954937) has the molecular formula C16H16Cl2O4 and a molecular weight of 343.21 g/mol. Its IUPAC name is 2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid
PubChem CID15954937
Molecular FormulaC16H16Cl2O4
Molecular Weight343.21 g/mol
Exact Mass342.04
IUPAC Name2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1oc1c(Cl)ccc(Cl)c21
InChIInChI=1S/C16H16Cl2O4/c1-2-6-16(8-12(19)20)15-9(5-7-21-16)13-10(17)3-4-11(18)14(13)22-15/h3-4H,2,5-8H2,1H3,(H,19,20)
InChIKeyCXFDUKPPFNLZQM-UHFFFAOYSA-N
XLogP4.78
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid?
The IUPAC name of 2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid (CID 15954937) is 2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid.
What is the SMILES notation for 2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid?
The canonical SMILES for 2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid is CCCC1(CC(=O)O)OCCc2c1oc1c(Cl)ccc(Cl)c21.
What is the InChIKey of 2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid?
The InChIKey is CXFDUKPPFNLZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O4/c1-2-6-16(8-12(19)20)15-9(5-7-21-16)13-10(17)3-4-11(18)14(13)22-15/h3-4H,2,5-8H2,1H3,(H,19,20).
What are the key properties of 2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid?
2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid has a molecular weight of 343.21 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,8-dichloro-1-propyl-3,4-dihydropyrano[3,4-b][1]benzofuran-1-yl)acetic acid is sourced from PubChem (CID 15954937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).