4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one

C19H18BrFO4 — CID 149446195

IUPAC4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one
SMILESCOc1cc2c(c(OC)c1OC)C(c1cc(Br)ccc1F)CC(=O)C2
InChIInChI=1S/C19H18BrFO4/c1-23-16-7-10-6-12(22)9-14(13-8-11(20)4-5-15(13)21)17(10)19(25-3)18(16)24-2/h4-5,7-8,14H,6,9H2,1-3H3
InChIKeyYWSUSUFXXSQEKH-UHFFFAOYSA-N
MW409.25 g/mol
LogP4.26
Rot. Bonds4

About 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one

4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 149446195) has the molecular formula C19H18BrFO4 and a molecular weight of 409.25 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one
PubChem CID149446195
Molecular FormulaC19H18BrFO4
Molecular Weight409.25 g/mol
Exact Mass408.04
IUPAC Name4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one
SMILESCOc1cc2c(c(OC)c1OC)C(c1cc(Br)ccc1F)CC(=O)C2
InChIInChI=1S/C19H18BrFO4/c1-23-16-7-10-6-12(22)9-14(13-8-11(20)4-5-15(13)21)17(10)19(25-3)18(16)24-2/h4-5,7-8,14H,6,9H2,1-3H3
InChIKeyYWSUSUFXXSQEKH-UHFFFAOYSA-N
XLogP4.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline
CID 130354614
5,6,7-trimethoxy-4-pyridin-3-yl-3,4-dihydro-1H-naphthalen-2-one
CID 157480286
1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one
CID 146854970
1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 3914873
5-(5-bromo-2-methoxyphenyl)pyrrolidin-2-one
CID 82160176
(4R)-4-(5-bromo-2-fluorophenyl)-6,7-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 704724
(4S)-5,6,7-trimethoxy-4-(2-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 6540077
4-[(3Z)-5-chloro-2-fluoropenta-1,3-dien-3-yl]-5,6,7-trimethoxy-3-propyl-1,4-dihydroquinazolin-2-one;4-(5-chloro-2-fluorophenyl)-5,6,7-trimethoxy-2-methylidene-3,4-dihydro-1H-quinoline;4-(5-chloro-2-fluorophenyl)-5,6,7-trimethoxy-3-methyl-2-methylidene-1,4-dihydroquinazoline;4-(4-chloro-2-methylphenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one;bis(5,6,7-trimethoxy-4-(2-methylphenyl)-3,4-dihydro-1H-naphthalen-2-one)
CID 159539617
8,9,10-trimethoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one
CID 101480602
(5-bromo-2-fluorophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 46929742
(1R)-1-(5-bromo-2-methoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 1169303
1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3969108

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one (CID 149446195) is 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one is COc1cc2c(c(OC)c1OC)C(c1cc(Br)ccc1F)CC(=O)C2.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is YWSUSUFXXSQEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFO4/c1-23-16-7-10-6-12(22)9-14(13-8-11(20)4-5-15(13)21)17(10)19(25-3)18(16)24-2/h4-5,7-8,14H,6,9H2,1-3H3.
What are the key properties of 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one?
4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 409.25 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 149446195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).