3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide

C25H22BrNO6 — CID 155812717

IUPAC3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide
SMILESCOc1cc2c(c(OC)c1OC)C(=O)CC(c1cccc(NC(=O)c3cccc(Br)c3)c1)O2
InChIInChI=1S/C25H22BrNO6/c1-30-21-13-20-22(24(32-3)23(21)31-2)18(28)12-19(33-20)14-6-5-9-17(11-14)27-25(29)15-7-4-8-16(26)10-15/h4-11,13,19H,12H2,1-3H3,(H,27,29)
InChIKeyDLDFJUVZAONLJT-UHFFFAOYSA-N
MW512.36 g/mol
LogP5.43
Rot. Bonds6

About 3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide

3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide (PubChem CID 155812717) has the molecular formula C25H22BrNO6 and a molecular weight of 512.36 g/mol. Its IUPAC name is 3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide
PubChem CID155812717
Molecular FormulaC25H22BrNO6
Molecular Weight512.36 g/mol
Exact Mass511.06
IUPAC Name3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide
SMILESCOc1cc2c(c(OC)c1OC)C(=O)CC(c1cccc(NC(=O)c3cccc(Br)c3)c1)O2
InChIInChI=1S/C25H22BrNO6/c1-30-21-13-20-22(24(32-3)23(21)31-2)18(28)12-19(33-20)14-6-5-9-17(11-14)27-25(29)15-7-4-8-16(26)10-15/h4-11,13,19H,12H2,1-3H3,(H,27,29)
InChIKeyDLDFJUVZAONLJT-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

N-(2-bromophenyl)-3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)benzamide
CID 155815499
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-[(3-bromobenzoyl)amino]-N-(2-methoxyphenyl)benzamide
CID 52644751
3-bromo-N-(4-bromo-3-methoxyphenyl)benzamide
CID 79421204
3-bromo-N-[3-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 118722824
2-(3-bromophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673979
4-bromo-N-(3-bromophenyl)-3,5-dimethoxybenzamide
CID 26687629
N-(3-acetamido-4-methoxyphenyl)-3-bromobenzamide
CID 35346015
N-(3-bromophenyl)-3-(difluoromethoxy)-4-methoxybenzamide
CID 46482952
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
N-[3-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 42427639

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide (CID 155812717) is 3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide is COc1cc2c(c(OC)c1OC)C(=O)CC(c1cccc(NC(=O)c3cccc(Br)c3)c1)O2.
What is the InChIKey of 3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide?
The InChIKey is DLDFJUVZAONLJT-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)14-6-5-9-17(11-14)27-25(29)15-7-4-8-16(26)10-15/h4-11,13,19H,12H2,1-3H3,(H,27,29).
What are the key properties of 3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide?
3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]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 3-bromo-N-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]benzamide is sourced from PubChem (CID 155812717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).