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

C27H20FNO4 — CID 89464633

IUPACmethyl 3-(2-fluorophenyl)-9-methoxy-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1-c1ccccc1F)OCc1cc(-c3cccnc3)c(OC)cc1-2
InChIInChI=1S/C27H20FNO4/c1-31-25-12-19-17(10-20(25)16-6-5-9-29-14-16)15-33-26-13-21(18-7-3-4-8-24(18)28)23(11-22(19)26)27(30)32-2/h3-14H,15H2,1-2H3
InChIKeyOIDNESOEGSFCEF-UHFFFAOYSA-N
MW441.46 g/mol
LogP5.91
Rot. Bonds4

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

methyl 3-(2-fluorophenyl)-9-methoxy-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylate (PubChem CID 89464633) has the molecular formula C27H20FNO4 and a molecular weight of 441.46 g/mol. Its IUPAC name is methyl 3-(2-fluorophenyl)-9-methoxy-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-fluorophenyl)-9-methoxy-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylate
PubChem CID89464633
Molecular FormulaC27H20FNO4
Molecular Weight441.46 g/mol
Exact Mass441.14
IUPAC Namemethyl 3-(2-fluorophenyl)-9-methoxy-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1-c1ccccc1F)OCc1cc(-c3cccnc3)c(OC)cc1-2
InChIInChI=1S/C27H20FNO4/c1-31-25-12-19-17(10-20(25)16-6-5-9-29-14-16)15-33-26-13-21(18-7-3-4-8-24(18)28)23(11-22(19)26)27(30)32-2/h3-14H,15H2,1-2H3
InChIKeyOIDNESOEGSFCEF-UHFFFAOYSA-N
XLogP5.91
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluorophenyl)-9-methoxy-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylate?
The IUPAC name of methyl 3-(2-fluorophenyl)-9-methoxy-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylate (CID 89464633) is methyl 3-(2-fluorophenyl)-9-methoxy-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-fluorophenyl)-9-methoxy-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylate?
The canonical SMILES for methyl 3-(2-fluorophenyl)-9-methoxy-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylate is COC(=O)c1cc2c(cc1-c1ccccc1F)OCc1cc(-c3cccnc3)c(OC)cc1-2.
What is the InChIKey of methyl 3-(2-fluorophenyl)-9-methoxy-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylate?
The InChIKey is OIDNESOEGSFCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FNO4/c1-31-25-12-19-17(10-20(25)16-6-5-9-29-14-16)15-33-26-13-21(18-7-3-4-8-24(18)28)23(11-22(19)26)27(30)32-2/h3-14H,15H2,1-2H3.
What are the key properties of methyl 3-(2-fluorophenyl)-9-methoxy-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylate?
methyl 3-(2-fluorophenyl)-9-methoxy-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylate has a molecular weight of 441.46 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluorophenyl)-9-methoxy-8-pyridin-3-yl-6H-benzo[c]chromene-2-carboxylate is sourced from PubChem (CID 89464633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).