3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one

C31H23BrO3 — CID 76962528

About 3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one

3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one (PubChem CID 76962528) has the molecular formula C31H23BrO3 and a molecular weight of 523.43 g/mol. Its IUPAC name is 3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one.

Molecular Properties

• Compound Name: 3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one
• PubChem CID: 76962528
• Molecular Formula: C31H23BrO3
• Molecular Weight: 523.43 g/mol
• Exact Mass: 522.08
• IUPAC Name: 3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one
• SMILES: O=c1oc2ccccc2c(O)c1[C@@H]1C[C@H](c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21
• InChI: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2/t23-,27-/m1/s1
• InChIKey: VEUZZDOCACZPRY-YIXXDRMTSA-N
• XLogP: 7.79
• TPSA: 50.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one?

The IUPAC name of 3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one (CID 76962528) is 3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one.

What is the SMILES notation for 3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one?

The canonical SMILES for 3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1[C@@H]1C[C@H](c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21.

What is the InChIKey of 3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one?

The InChIKey is VEUZZDOCACZPRY-YIXXDRMTSA-N. The full InChI is InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2/t23-,27-/m1/s1.

What are the key properties of 3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one?

3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one has a molecular weight of 523.43 g/mol, XLogP of 7.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one is sourced from PubChem (CID 76962528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).