3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid

C27H20FNO4 — CID 89464634

IUPAC3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid
SMILESCOc1cc2c(cc1-c1cccnc1)COc1cc(-c3ccccc3F)c(C(=O)O)c(C)c1-2
InChIInChI=1S/C27H20FNO4/c1-15-25-20-11-23(32-2)19(16-6-5-9-29-13-16)10-17(20)14-33-24(25)12-21(26(15)27(30)31)18-7-3-4-8-22(18)28/h3-13H,14H2,1-2H3,(H,30,31)
InChIKeyOJYLOIBOGBANFQ-UHFFFAOYSA-N
MW441.46 g/mol
LogP6.13
Rot. Bonds4

About 3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid

3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid (PubChem CID 89464634) has the molecular formula C27H20FNO4 and a molecular weight of 441.46 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid
PubChem CID89464634
Molecular FormulaC27H20FNO4
Molecular Weight441.46 g/mol
Exact Mass441.14
IUPAC Name3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid
SMILESCOc1cc2c(cc1-c1cccnc1)COc1cc(-c3ccccc3F)c(C(=O)O)c(C)c1-2
InChIInChI=1S/C27H20FNO4/c1-15-25-20-11-23(32-2)19(16-6-5-9-29-13-16)10-17(20)14-33-24(25)12-21(26(15)27(30)31)18-7-3-4-8-22(18)28/h3-13H,14H2,1-2H3,(H,30,31)
InChIKeyOJYLOIBOGBANFQ-UHFFFAOYSA-N
XLogP6.13
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid?
The IUPAC name of 3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid (CID 89464634) is 3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid?
The canonical SMILES for 3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid is COc1cc2c(cc1-c1cccnc1)COc1cc(-c3ccccc3F)c(C(=O)O)c(C)c1-2.
What is the InChIKey of 3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid?
The InChIKey is OJYLOIBOGBANFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FNO4/c1-15-25-20-11-23(32-2)19(16-6-5-9-29-13-16)10-17(20)14-33-24(25)12-21(26(15)27(30)31)18-7-3-4-8-22(18)28/h3-13H,14H2,1-2H3,(H,30,31).
What are the key properties of 3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid?
3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid has a molecular weight of 441.46 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-9-methoxy-1-methyl-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylic acid is sourced from PubChem (CID 89464634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).