5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one

C34H29BrO3 — CID 54677146

IUPAC5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one
SMILESCC1(c2ccccc2)CC(O)=C(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)C(=O)O1
InChIInChI=1S/C34H29BrO3/c1-34(27-8-3-2-4-9-27)21-31(36)32(33(37)38-34)30-20-26(19-25-7-5-6-10-29(25)30)24-13-11-22(12-14-24)23-15-17-28(35)18-16-23/h2-18,26,30,36H,19-21H2,1H3
InChIKeyRKUAJWWVXKWDAH-UHFFFAOYSA-N
MW565.51 g/mol
LogP8.60
Rot. Bonds4

About 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one

5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one (PubChem CID 54677146) has the molecular formula C34H29BrO3 and a molecular weight of 565.51 g/mol. Its IUPAC name is 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one
PubChem CID54677146
Molecular FormulaC34H29BrO3
Molecular Weight565.51 g/mol
Exact Mass564.13
IUPAC Name5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one
SMILESCC1(c2ccccc2)CC(O)=C(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)C(=O)O1
InChIInChI=1S/C34H29BrO3/c1-34(27-8-3-2-4-9-27)21-31(36)32(33(37)38-34)30-20-26(19-25-7-5-6-10-29(25)30)24-13-11-22(12-14-24)23-15-17-28(35)18-16-23/h2-18,26,30,36H,19-21H2,1H3
InChIKeyRKUAJWWVXKWDAH-UHFFFAOYSA-N
XLogP8.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one?
The IUPAC name of 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one (CID 54677146) is 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one is CC1(c2ccccc2)CC(O)=C(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)C(=O)O1.
What is the InChIKey of 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one?
The InChIKey is RKUAJWWVXKWDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrO3/c1-34(27-8-3-2-4-9-27)21-31(36)32(33(37)38-34)30-20-26(19-25-7-5-6-10-29(25)30)24-13-11-22(12-14-24)23-15-17-28(35)18-16-23/h2-18,26,30,36H,19-21H2,1H3.
What are the key properties of 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one?
5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one has a molecular weight of 565.51 g/mol, XLogP of 8.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54677146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).