7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one

C18H17BrO2 — CID 114673396

IUPAC7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one
SMILESCC(C)c1ccc(C2CC(=O)c3ccc(Br)cc3O2)cc1
InChIInChI=1S/C18H17BrO2/c1-11(2)12-3-5-13(6-4-12)17-10-16(20)15-8-7-14(19)9-18(15)21-17/h3-9,11,17H,10H2,1-2H3
InChIKeySHKCCMQLQWXYNW-UHFFFAOYSA-N
MW345.24 g/mol
LogP5.28
Rot. Bonds2

About 7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one

7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one (PubChem CID 114673396) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one
PubChem CID114673396
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one
SMILESCC(C)c1ccc(C2CC(=O)c3ccc(Br)cc3O2)cc1
InChIInChI=1S/C18H17BrO2/c1-11(2)12-3-5-13(6-4-12)17-10-16(20)15-8-7-14(19)9-18(15)21-17/h3-9,11,17H,10H2,1-2H3
InChIKeySHKCCMQLQWXYNW-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one (CID 114673396) is 7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one is CC(C)c1ccc(C2CC(=O)c3ccc(Br)cc3O2)cc1.
What is the InChIKey of 7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is SHKCCMQLQWXYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c1-11(2)12-3-5-13(6-4-12)17-10-16(20)15-8-7-14(19)9-18(15)21-17/h3-9,11,17H,10H2,1-2H3.
What are the key properties of 7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one?
7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 345.24 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 114673396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).