11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane

C38H46BrO5P — CID 175538163

IUPAC11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane
SMILESCOc1c(O)c(C)c(CCCCCCCCCCC(=O)O)c(Br)c1OC.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H31BrO5.C18H15P/c1-14-15(17(21)19(25-2)20(26-3)18(14)24)12-10-8-6-4-5-7-9-11-13-16(22)23;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h24H,4-13H2,1-3H3,(H,22,23);1-15H
InChIKeyWHDXSUMRILPUTP-UHFFFAOYSA-N
MW693.66 g/mol
LogP9.06
Rot. Bonds16

About 11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane

11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane (PubChem CID 175538163) has the molecular formula C38H46BrO5P and a molecular weight of 693.66 g/mol. Its IUPAC name is 11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane.

Molecular Properties

Compound Name11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane
PubChem CID175538163
Molecular FormulaC38H46BrO5P
Molecular Weight693.66 g/mol
Exact Mass692.23
IUPAC Name11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane
SMILESCOc1c(O)c(C)c(CCCCCCCCCCC(=O)O)c(Br)c1OC.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H31BrO5.C18H15P/c1-14-15(17(21)19(25-2)20(26-3)18(14)24)12-10-8-6-4-5-7-9-11-13-16(22)23;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h24H,4-13H2,1-3H3,(H,22,23);1-15H
InChIKeyWHDXSUMRILPUTP-UHFFFAOYSA-N
XLogP9.06
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.66
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane?
The IUPAC name of 11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane (CID 175538163) is 11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane.
What is the SMILES notation for 11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane?
The canonical SMILES for 11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane is COc1c(O)c(C)c(CCCCCCCCCCC(=O)O)c(Br)c1OC.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane?
The InChIKey is WHDXSUMRILPUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrO5.C18H15P/c1-14-15(17(21)19(25-2)20(26-3)18(14)24)12-10-8-6-4-5-7-9-11-13-16(22)23;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h24H,4-13H2,1-3H3,(H,22,23);1-15H.
What are the key properties of 11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane?
11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane has a molecular weight of 693.66 g/mol, XLogP of 9.06, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane is sourced from PubChem (CID 175538163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).