2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid

C31H27Br2ClO5 — CID 10122601

About 2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (PubChem CID 10122601) has the molecular formula C31H27Br2ClO5 and a molecular weight of 674.81 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
• PubChem CID: 10122601
• Molecular Formula: C31H27Br2ClO5
• Molecular Weight: 674.81 g/mol
• Exact Mass: 671.99
• IUPAC Name: 2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
• SMILES: COc1cc(C(c2ccccc2)c2ccc(Cl)cc2O)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
• InChI: InChI=1S/C31H27Br2ClO5/c1-17(2)22-15-28(39-31-24(32)11-18(12-25(31)33)13-29(36)37)23(16-27(22)38-3)30(19-7-5-4-6-8-19)21-10-9-20(34)14-26(21)35/h4-12,14-17,30,35H,13H2,1-3H3,(H,36,37)
• InChIKey: ZPAKRMIRDSYILD-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

The IUPAC name of 2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (CID 10122601) is 2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is COc1cc(C(c2ccccc2)c2ccc(Cl)cc2O)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C.

What is the InChIKey of 2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

The InChIKey is ZPAKRMIRDSYILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Br2ClO5/c1-17(2)22-15-28(39-31-24(32)11-18(12-25(31)33)13-29(36)37)23(16-27(22)38-3)30(19-7-5-4-6-8-19)21-10-9-20(34)14-26(21)35/h4-12,14-17,30,35H,13H2,1-3H3,(H,36,37).

What are the key properties of 2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid has a molecular weight of 674.81 g/mol, XLogP of 9.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 10122601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).