2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol

C26H31O4P — CID 172789908

IUPAC2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol
SMILESCOc1c(O)c(C)c(CCCCCP(c2ccccc2)c2ccccc2)c(O)c1OC
InChIInChI=1S/C26H31O4P/c1-19-22(24(28)26(30-3)25(29-2)23(19)27)17-11-6-12-18-31(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-5,7-10,13-16,27-28H,6,11-12,17-18H2,1-3H3
InChIKeyPKMLKEDEHVUUHP-UHFFFAOYSA-N
MW438.50 g/mol
LogP5.27
Rot. Bonds10

About 2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol

2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol (PubChem CID 172789908) has the molecular formula C26H31O4P and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol
PubChem CID172789908
Molecular FormulaC26H31O4P
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol
SMILESCOc1c(O)c(C)c(CCCCCP(c2ccccc2)c2ccccc2)c(O)c1OC
InChIInChI=1S/C26H31O4P/c1-19-22(24(28)26(30-3)25(29-2)23(19)27)17-11-6-12-18-31(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-5,7-10,13-16,27-28H,6,11-12,17-18H2,1-3H3
InChIKeyPKMLKEDEHVUUHP-UHFFFAOYSA-N
XLogP5.27
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane
CID 175538163
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
diphenyl-[9-(2,4,6-trimethylphenyl)nonyl]phosphane;hydrate
CID 172851260
bis(6-diphenylphosphanylhexyl(diphenyl)phosphane);palladium
CID 87455708
10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid
CID 88674075
[4-[10-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)decyl]phenyl]-formyloxy-diphenylphosphanium
CID 156792816
4-dimethylphosphanylbutyl(diphenyl)phosphane
CID 13159123
dibromocobalt;6-diphenylphosphanylhexyl(diphenyl)phosphane
CID 11377369
8-diphenylphosphanyloctanoic acid
CID 20679688
10-diphenylphosphanyldecanoic acid
CID 71402645
3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate
CID 101262624
bis(10-diphenylphosphanyldecoxy)-phenylphosphane
CID 12054176

Frequently Asked Questions

What is the IUPAC name of 2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol?
The IUPAC name of 2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol (CID 172789908) is 2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol.
What is the SMILES notation for 2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol?
The canonical SMILES for 2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol is COc1c(O)c(C)c(CCCCCP(c2ccccc2)c2ccccc2)c(O)c1OC.
What is the InChIKey of 2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol?
The InChIKey is PKMLKEDEHVUUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31O4P/c1-19-22(24(28)26(30-3)25(29-2)23(19)27)17-11-6-12-18-31(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-5,7-10,13-16,27-28H,6,11-12,17-18H2,1-3H3.
What are the key properties of 2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol?
2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol has a molecular weight of 438.50 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol is sourced from PubChem (CID 172789908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).