9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C30H29BrO5 — CID 126080314

About 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 126080314) has the molecular formula C30H29BrO5 and a molecular weight of 549.46 g/mol. Its IUPAC name is 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

• Compound Name: 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
• PubChem CID: 126080314
• Molecular Formula: C30H29BrO5
• Molecular Weight: 549.46 g/mol
• Exact Mass: 548.12
• IUPAC Name: 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
• SMILES: C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C30H29BrO5/c1-3-6-19-15-20(16-26(34-2)30(19)35-17-18-11-13-21(31)14-12-18)27-28-22(32)7-4-9-24(28)36-25-10-5-8-23(33)29(25)27/h3,11-16,27H,1,4-10,17H2,2H3
• InChIKey: OGUOQMHDCCWHQQ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?

The IUPAC name of 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 126080314) is 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

What is the SMILES notation for 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?

The canonical SMILES for 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OCc1ccc(Br)cc1.

What is the InChIKey of 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?

The InChIKey is OGUOQMHDCCWHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrO5/c1-3-6-19-15-20(16-26(34-2)30(19)35-17-18-11-13-21(31)14-12-18)27-28-22(32)7-4-9-24(28)36-25-10-5-8-23(33)29(25)27/h3,11-16,27H,1,4-10,17H2,2H3.

What are the key properties of 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?

9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 549.46 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 126080314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).