2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid

C21H15BrO5 — CID 1280448

IUPAC2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12
InChIInChI=1S/C21H15BrO5/c1-10-14-7-16-17(12-3-5-13(22)6-4-12)9-26-19(16)11(2)20(14)27-21(25)15(10)8-18(23)24/h3-7,9H,8H2,1-2H3,(H,23,24)
InChIKeyWQRLMRYCRGTIFM-UHFFFAOYSA-N
MW427.25 g/mol
LogP5.21
Rot. Bonds3

About 2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid

2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid (PubChem CID 1280448) has the molecular formula C21H15BrO5 and a molecular weight of 427.25 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid
PubChem CID1280448
Molecular FormulaC21H15BrO5
Molecular Weight427.25 g/mol
Exact Mass426.01
IUPAC Name2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12
InChIInChI=1S/C21H15BrO5/c1-10-14-7-16-17(12-3-5-13(22)6-4-12)9-26-19(16)11(2)20(14)27-21(25)15(10)8-18(23)24/h3-7,9H,8H2,1-2H3,(H,23,24)
InChIKeyWQRLMRYCRGTIFM-UHFFFAOYSA-N
XLogP5.21
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.25
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid?
The IUPAC name of 2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid (CID 1280448) is 2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid?
The canonical SMILES for 2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid is Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12.
What is the InChIKey of 2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid?
The InChIKey is WQRLMRYCRGTIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrO5/c1-10-14-7-16-17(12-3-5-13(22)6-4-12)9-26-19(16)11(2)20(14)27-21(25)15(10)8-18(23)24/h3-7,9H,8H2,1-2H3,(H,23,24).
What are the key properties of 2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid?
2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid has a molecular weight of 427.25 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid is sourced from PubChem (CID 1280448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).