2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide

C25H16BrF2NO3S — CID 18189345

IUPAC2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide
SMILESNC(=O)c1ccccc1-c1ccc2c(c1)C(c1ccc(Br)s1)Oc1cccc(OC(F)F)c1-2
InChIInChI=1S/C25H16BrF2NO3S/c26-21-11-10-20(33-21)23-17-12-13(14-4-1-2-5-16(14)24(29)30)8-9-15(17)22-18(31-23)6-3-7-19(22)32-25(27)28/h1-12,23,25H,(H2,29,30)
InChIKeyOXFLQESLNFPCAR-UHFFFAOYSA-N
MW528.37 g/mol
LogP7.03
Rot. Bonds5

About 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide

2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide (PubChem CID 18189345) has the molecular formula C25H16BrF2NO3S and a molecular weight of 528.37 g/mol. Its IUPAC name is 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide.

Molecular Properties

Compound Name2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide
PubChem CID18189345
Molecular FormulaC25H16BrF2NO3S
Molecular Weight528.37 g/mol
Exact Mass527.00
IUPAC Name2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide
SMILESNC(=O)c1ccccc1-c1ccc2c(c1)C(c1ccc(Br)s1)Oc1cccc(OC(F)F)c1-2
InChIInChI=1S/C25H16BrF2NO3S/c26-21-11-10-20(33-21)23-17-12-13(14-4-1-2-5-16(14)24(29)30)8-9-15(17)22-18(31-23)6-3-7-19(22)32-25(27)28/h1-12,23,25H,(H2,29,30)
InChIKeyOXFLQESLNFPCAR-UHFFFAOYSA-N
XLogP7.03
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.37
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide?
The IUPAC name of 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide (CID 18189345) is 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide.
What is the SMILES notation for 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide?
The canonical SMILES for 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide is NC(=O)c1ccccc1-c1ccc2c(c1)C(c1ccc(Br)s1)Oc1cccc(OC(F)F)c1-2.
What is the InChIKey of 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide?
The InChIKey is OXFLQESLNFPCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrF2NO3S/c26-21-11-10-20(33-21)23-17-12-13(14-4-1-2-5-16(14)24(29)30)8-9-15(17)22-18(31-23)6-3-7-19(22)32-25(27)28/h1-12,23,25H,(H2,29,30).
What are the key properties of 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide?
2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide has a molecular weight of 528.37 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]benzamide is sourced from PubChem (CID 18189345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).