8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one

C25H22BrNO2 — CID 169269250

IUPAC8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
SMILESCc1cc(C(C)Nc2ccccc2Br)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C25H22BrNO2/c1-15-13-19(17(3)27-22-12-8-7-11-21(22)26)25-20(14-15)23(28)16(2)24(29-25)18-9-5-4-6-10-18/h4-14,17,27H,1-3H3
InChIKeyREQXQYOJSXBFPK-UHFFFAOYSA-N
MW448.36 g/mol
LogP7.01
Rot. Bonds4

About 8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one

8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one (PubChem CID 169269250) has the molecular formula C25H22BrNO2 and a molecular weight of 448.36 g/mol. Its IUPAC name is 8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
PubChem CID169269250
Molecular FormulaC25H22BrNO2
Molecular Weight448.36 g/mol
Exact Mass447.08
IUPAC Name8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
SMILESCc1cc(C(C)Nc2ccccc2Br)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C25H22BrNO2/c1-15-13-19(17(3)27-22-12-8-7-11-21(22)26)25-20(14-15)23(28)16(2)24(29-25)18-9-5-4-6-10-18/h4-14,17,27H,1-3H3
InChIKeyREQXQYOJSXBFPK-UHFFFAOYSA-N
XLogP7.01
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536
3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one
CID 169269046
8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270405
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
8-[(1R)-1-[[2-(2,6-difluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170867
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
4-[2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]phenyl]-1H-pyridin-2-one
CID 169268865
2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile
CID 169269826
N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide
CID 169269951
4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one
CID 169269603

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
The IUPAC name of 8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one (CID 169269250) is 8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
The canonical SMILES for 8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one is Cc1cc(C(C)Nc2ccccc2Br)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
The InChIKey is REQXQYOJSXBFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO2/c1-15-13-19(17(3)27-22-12-8-7-11-21(22)26)25-20(14-15)23(28)16(2)24(29-25)18-9-5-4-6-10-18/h4-14,17,27H,1-3H3.
What are the key properties of 8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one has a molecular weight of 448.36 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one is sourced from PubChem (CID 169269250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).