N-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide

C25H20BrNO6 — CID 142727342

IUPACN-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide
SMILESCOc1cc2oc(-c3cccc(C(=O)Nc4ccc(Br)cc4)c3)cc(=O)c2c(OC)c1OC
InChIInChI=1S/C25H20BrNO6/c1-30-21-13-20-22(24(32-3)23(21)31-2)18(28)12-19(33-20)14-5-4-6-15(11-14)25(29)27-17-9-7-16(26)8-10-17/h4-13H,1-3H3,(H,27,29)
InChIKeyHPAUJEDTWMPFMW-UHFFFAOYSA-N
MW510.34 g/mol
LogP5.50
Rot. Bonds6

About N-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide

N-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide (PubChem CID 142727342) has the molecular formula C25H20BrNO6 and a molecular weight of 510.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide
PubChem CID142727342
Molecular FormulaC25H20BrNO6
Molecular Weight510.34 g/mol
Exact Mass509.05
IUPAC NameN-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide
SMILESCOc1cc2oc(-c3cccc(C(=O)Nc4ccc(Br)cc4)c3)cc(=O)c2c(OC)c1OC
InChIInChI=1S/C25H20BrNO6/c1-30-21-13-20-22(24(32-3)23(21)31-2)18(28)12-19(33-20)14-5-4-6-15(11-14)25(29)27-17-9-7-16(26)8-10-17/h4-13H,1-3H3,(H,27,29)
InChIKeyHPAUJEDTWMPFMW-UHFFFAOYSA-N
XLogP5.50
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.34
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide?
The IUPAC name of N-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide (CID 142727342) is N-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide.
What is the SMILES notation for N-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide?
The canonical SMILES for N-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide is COc1cc2oc(-c3cccc(C(=O)Nc4ccc(Br)cc4)c3)cc(=O)c2c(OC)c1OC.
What is the InChIKey of N-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide?
The InChIKey is HPAUJEDTWMPFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO6/c1-30-21-13-20-22(24(32-3)23(21)31-2)18(28)12-19(33-20)14-5-4-6-15(11-14)25(29)27-17-9-7-16(26)8-10-17/h4-13H,1-3H3,(H,27,29).
What are the key properties of N-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide?
N-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide has a molecular weight of 510.34 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzamide is sourced from PubChem (CID 142727342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).