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

C38H37BrO3 — CID 54734299

IUPAC5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)C(=O)O1
InChIInChI=1S/C38H37BrO3/c1-2-21-38(22-20-26-8-4-3-5-9-26)25-35(40)36(37(41)42-38)34-24-31(23-30-10-6-7-11-33(30)34)29-14-12-27(13-15-29)28-16-18-32(39)19-17-28/h3-19,31,34,40H,2,20-25H2,1H3
InChIKeyFVJDOTBKIDNULH-UHFFFAOYSA-N
MW621.62 g/mol
LogP9.86
Rot. Bonds8

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

5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (PubChem CID 54734299) has the molecular formula C38H37BrO3 and a molecular weight of 621.62 g/mol. Its IUPAC name is 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
PubChem CID54734299
Molecular FormulaC38H37BrO3
Molecular Weight621.62 g/mol
Exact Mass620.19
IUPAC Name5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)C(=O)O1
InChIInChI=1S/C38H37BrO3/c1-2-21-38(22-20-26-8-4-3-5-9-26)25-35(40)36(37(41)42-38)34-24-31(23-30-10-6-7-11-33(30)34)29-14-12-27(13-15-29)28-16-18-32(39)19-17-28/h3-19,31,34,40H,2,20-25H2,1H3
InChIKeyFVJDOTBKIDNULH-UHFFFAOYSA-N
XLogP9.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.62
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The IUPAC name of 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (CID 54734299) is 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-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-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The canonical SMILES for 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one is CCCC1(CCc2ccccc2)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-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The InChIKey is FVJDOTBKIDNULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37BrO3/c1-2-21-38(22-20-26-8-4-3-5-9-26)25-35(40)36(37(41)42-38)34-24-31(23-30-10-6-7-11-33(30)34)29-14-12-27(13-15-29)28-16-18-32(39)19-17-28/h3-19,31,34,40H,2,20-25H2,1H3.
What are the key properties of 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one has a molecular weight of 621.62 g/mol, XLogP of 9.86, 8 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-(2-phenylethyl)-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 54734299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).