(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone

C17H15BrO2 — CID 115811284

IUPAC(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
SMILESCc1cc(Br)cc(C(=O)c2cccc3c2OCCC3)c1
InChIInChI=1S/C17H15BrO2/c1-11-8-13(10-14(18)9-11)16(19)15-6-2-4-12-5-3-7-20-17(12)15/h2,4,6,8-10H,3,5,7H2,1H3
InChIKeyWWZASQNQNZNUHP-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.31
Rot. Bonds2

About (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone

(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone (PubChem CID 115811284) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
PubChem CID115811284
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
SMILESCc1cc(Br)cc(C(=O)c2cccc3c2OCCC3)c1
InChIInChI=1S/C17H15BrO2/c1-11-8-13(10-14(18)9-11)16(19)15-6-2-4-12-5-3-7-20-17(12)15/h2,4,6,8-10H,3,5,7H2,1H3
InChIKeyWWZASQNQNZNUHP-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
(4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 114744120
3,4-dihydro-2H-chromen-8-yl-(6-methyl-3-pyridinyl)methanone
CID 105133567
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 115811210
2,3-dihydro-1-benzofuran-7-yl-(5-methyl-3-pyridinyl)methanone
CID 105135078
(4-amino-3-chlorophenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 114747933
(4-chloro-3-fluorophenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 107996770
3,4-dihydro-2H-chromen-8-yl-(2,4,5-trimethylfuran-3-yl)methanone
CID 115811307
3,4-dihydro-2H-chromen-8-yl-(2,6-dimethyl-3-pyridinyl)methanone
CID 105133622
3,4-dihydro-2H-chromen-8-yl-(2,4,6-trifluorophenyl)methanone
CID 115811189
(Z)-1-(3,4-dihydro-2H-chromen-8-yl)-2-ethylbut-2-en-1-one
CID 103447275
3-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid
CID 114746382

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone?
The IUPAC name of (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone (CID 115811284) is (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone.
What is the SMILES notation for (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone?
The canonical SMILES for (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone is Cc1cc(Br)cc(C(=O)c2cccc3c2OCCC3)c1.
What is the InChIKey of (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone?
The InChIKey is WWZASQNQNZNUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-11-8-13(10-14(18)9-11)16(19)15-6-2-4-12-5-3-7-20-17(12)15/h2,4,6,8-10H,3,5,7H2,1H3.
What are the key properties of (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone?
(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone has a molecular weight of 331.21 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone is sourced from PubChem (CID 115811284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).