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

C25H22BrNO6 — CID 155815499

IUPACN-(2-bromophenyl)-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide
SMILESCOc1cc2c(c(OC)c1OC)C(=O)CC(c1cccc(C(=O)Nc3ccccc3Br)c1)O2
InChIInChI=1S/C25H22BrNO6/c1-30-21-13-20-22(24(32-3)23(21)31-2)18(28)12-19(33-20)14-7-6-8-15(11-14)25(29)27-17-10-5-4-9-16(17)26/h4-11,13,19H,12H2,1-3H3,(H,27,29)
InChIKeyJHNGDFKRLZCYGQ-UHFFFAOYSA-N
MW512.36 g/mol
LogP5.43
Rot. Bonds6

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

N-(2-bromophenyl)-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide (PubChem CID 155815499) has the molecular formula C25H22BrNO6 and a molecular weight of 512.36 g/mol. Its IUPAC name is N-(2-bromophenyl)-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide
PubChem CID155815499
Molecular FormulaC25H22BrNO6
Molecular Weight512.36 g/mol
Exact Mass511.06
IUPAC NameN-(2-bromophenyl)-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide
SMILESCOc1cc2c(c(OC)c1OC)C(=O)CC(c1cccc(C(=O)Nc3ccccc3Br)c1)O2
InChIInChI=1S/C25H22BrNO6/c1-30-21-13-20-22(24(32-3)23(21)31-2)18(28)12-19(33-20)14-7-6-8-15(11-14)25(29)27-17-10-5-4-9-16(17)26/h4-11,13,19H,12H2,1-3H3,(H,27,29)
InChIKeyJHNGDFKRLZCYGQ-UHFFFAOYSA-N
XLogP5.43
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.36
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide
CID 155812717
N-[(3-methoxyphenyl)methyl]-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide
CID 155810859
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate
CID 170854646
tert-butyl (4S)-5-[4-methoxy-3-[[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]carbamoyl]anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 172636305
[3-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927978
N-(2-bromophenyl)-4-methoxybenzamide
CID 5176555
3-(3-bromo-2-methoxyphenyl)-2,3-dihydrobenzo[f]chromen-1-one
CID 10691352
N-(2-bromophenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 31841522
N-(4-bromo-2,5-dimethoxyphenyl)-3-methoxybenzamide
CID 19172117
5-bromo-2-phenyl-2,3-dihydrochromen-4-one
CID 157023353
N-(4-benzamido-3-bromophenyl)-3,4,5-trimethoxybenzamide
CID 3117342
N-(2-bromophenyl)-3-chloro-4-ethoxy-5-methoxybenzamide
CID 3392529

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide?
The IUPAC name of N-(2-bromophenyl)-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide (CID 155815499) is N-(2-bromophenyl)-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide.
What is the SMILES notation for N-(2-bromophenyl)-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide?
The canonical SMILES for N-(2-bromophenyl)-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide is COc1cc2c(c(OC)c1OC)C(=O)CC(c1cccc(C(=O)Nc3ccccc3Br)c1)O2.
What is the InChIKey of N-(2-bromophenyl)-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide?
The InChIKey is JHNGDFKRLZCYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO6/c1-30-21-13-20-22(24(32-3)23(21)31-2)18(28)12-19(33-20)14-7-6-8-15(11-14)25(29)27-17-10-5-4-9-16(17)26/h4-11,13,19H,12H2,1-3H3,(H,27,29).
What are the key properties of N-(2-bromophenyl)-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide?
N-(2-bromophenyl)-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide has a molecular weight of 512.36 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide is sourced from PubChem (CID 155815499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).