4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid

C19H16BrClO6 — CID 67080483

IUPAC4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid
SMILESCCOC(=O)C1CCOc2c1cc(Cl)c(Oc1ccc(C(=O)O)cc1)c2Br
InChIInChI=1S/C19H16BrClO6/c1-2-25-19(24)12-7-8-26-16-13(12)9-14(21)17(15(16)20)27-11-5-3-10(4-6-11)18(22)23/h3-6,9,12H,2,7-8H2,1H3,(H,22,23)
InChIKeyMPVDSDVBUNYRJG-UHFFFAOYSA-N
MW455.69 g/mol
LogP5.02
Rot. Bonds5

About 4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid

4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid (PubChem CID 67080483) has the molecular formula C19H16BrClO6 and a molecular weight of 455.69 g/mol. Its IUPAC name is 4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid.

Molecular Properties

Compound Name4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid
PubChem CID67080483
Molecular FormulaC19H16BrClO6
Molecular Weight455.69 g/mol
Exact Mass453.98
IUPAC Name4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid
SMILESCCOC(=O)C1CCOc2c1cc(Cl)c(Oc1ccc(C(=O)O)cc1)c2Br
InChIInChI=1S/C19H16BrClO6/c1-2-25-19(24)12-7-8-26-16-13(12)9-14(21)17(15(16)20)27-11-5-3-10(4-6-11)18(22)23/h3-6,9,12H,2,7-8H2,1H3,(H,22,23)
InChIKeyMPVDSDVBUNYRJG-UHFFFAOYSA-N
XLogP5.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.69
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid?
The IUPAC name of 4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid (CID 67080483) is 4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid.
What is the SMILES notation for 4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid?
The canonical SMILES for 4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid is CCOC(=O)C1CCOc2c1cc(Cl)c(Oc1ccc(C(=O)O)cc1)c2Br.
What is the InChIKey of 4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid?
The InChIKey is MPVDSDVBUNYRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClO6/c1-2-25-19(24)12-7-8-26-16-13(12)9-14(21)17(15(16)20)27-11-5-3-10(4-6-11)18(22)23/h3-6,9,12H,2,7-8H2,1H3,(H,22,23).
What are the key properties of 4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid?
4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid has a molecular weight of 455.69 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-bromo-6-chloro-4-ethoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid is sourced from PubChem (CID 67080483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).