[4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium

C38H45BrO5P+ — CID 156792816

IUPAC[4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium
SMILESCOc1c(O)c(C)c(CCCCCCCCCCc2ccc([P+](OC=O)(c3ccccc3)c3ccccc3)cc2)c(Br)c1OC
InChIInChI=1S/C38H44BrO5P/c1-29-34(35(39)37(42-2)38(43-3)36(29)41)23-17-9-7-5-4-6-8-12-18-30-24-26-33(27-25-30)45(44-28-40,31-19-13-10-14-20-31)32-21-15-11-16-22-32/h10-11,13-16,19-22,24-28H,4-9,12,17-18,23H2,1-3H3/p+1
InChIKeyMPMLORINHINIEE-UHFFFAOYSA-O
MW692.65 g/mol
LogP8.77
Rot. Bonds18

About [4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium

[4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium (PubChem CID 156792816) has the molecular formula C38H45BrO5P+ and a molecular weight of 692.65 g/mol. Its IUPAC name is [4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium.

Molecular Properties

Compound Name[4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium
PubChem CID156792816
Molecular FormulaC38H45BrO5P+
Molecular Weight692.65 g/mol
Exact Mass691.22
IUPAC Name[4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium
SMILESCOc1c(O)c(C)c(CCCCCCCCCCc2ccc([P+](OC=O)(c3ccccc3)c3ccccc3)cc2)c(Br)c1OC
InChIInChI=1S/C38H44BrO5P/c1-29-34(35(39)37(42-2)38(43-3)36(29)41)23-17-9-7-5-4-6-8-12-18-30-24-26-33(27-25-30)45(44-28-40,31-19-13-10-14-20-31)32-21-15-11-16-22-32/h10-11,13-16,19-22,24-28H,4-9,12,17-18,23H2,1-3H3/p+1
InChIKeyMPMLORINHINIEE-UHFFFAOYSA-O
XLogP8.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.65
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium with MolForge

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

Launch Full Analysis

Related Compounds

11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane
CID 175538163
2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 172789908
10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium
CID 159802411
10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid
CID 88674075
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
trimethoxy(12-phenyldodecyl)silane
CID 54325157
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
18-phenyloctadecyl formate
CID 173425595
1-benzyl-4-hydroxy-3-methoxy-5,6-dimethylpyridin-2-one
CID 54710992
2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde
CID 10380614
ethane;methanamine;11-phenylundecanal
CID 153398504
3-bromo-4-methoxy-2-prop-2-enylnaphthalen-1-ol
CID 56955003

Frequently Asked Questions

What is the IUPAC name of [4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium?
The IUPAC name of [4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium (CID 156792816) is [4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium.
What is the SMILES notation for [4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium?
The canonical SMILES for [4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium is COc1c(O)c(C)c(CCCCCCCCCCc2ccc([P+](OC=O)(c3ccccc3)c3ccccc3)cc2)c(Br)c1OC.
What is the InChIKey of [4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium?
The InChIKey is MPMLORINHINIEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H44BrO5P/c1-29-34(35(39)37(42-2)38(43-3)36(29)41)23-17-9-7-5-4-6-8-12-18-30-24-26-33(27-25-30)45(44-28-40,31-19-13-10-14-20-31)32-21-15-11-16-22-32/h10-11,13-16,19-22,24-28H,4-9,12,17-18,23H2,1-3H3/p+1.
What are the key properties of [4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium?
[4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium has a molecular weight of 692.65 g/mol, XLogP of 8.77, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium is sourced from PubChem (CID 156792816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).