1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene

C27H30ClO3P — CID 46867859

IUPAC1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene
SMILESC=C(CCCCCC)C(c1ccc(Cl)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C27H30ClO3P/c1-3-4-5-8-13-22(2)27(23-18-20-24(28)21-19-23)32(29,30-25-14-9-6-10-15-25)31-26-16-11-7-12-17-26/h6-7,9-12,14-21,27H,2-5,8,13H2,1H3
InChIKeyNJSCJZSMLXPRQG-UHFFFAOYSA-N
MW468.96 g/mol
LogP9.26
Rot. Bonds12

About 1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene

1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene (PubChem CID 46867859) has the molecular formula C27H30ClO3P and a molecular weight of 468.96 g/mol. Its IUPAC name is 1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene
PubChem CID46867859
Molecular FormulaC27H30ClO3P
Molecular Weight468.96 g/mol
Exact Mass468.16
IUPAC Name1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene
SMILESC=C(CCCCCC)C(c1ccc(Cl)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C27H30ClO3P/c1-3-4-5-8-13-22(2)27(23-18-20-24(28)21-19-23)32(29,30-25-14-9-6-10-15-25)31-26-16-11-7-12-17-26/h6-7,9-12,14-21,27H,2-5,8,13H2,1H3
InChIKeyNJSCJZSMLXPRQG-UHFFFAOYSA-N
XLogP9.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene
CID 46867860
2-[(4-chlorophenyl)carbamoyloxy]-3-methylidenenonanoic acid
CID 174281041
[hydroxy(phenoxy)phosphoryl] octadecanoate
CID 174873653
phenoxy(undecyl)phosphinic acid
CID 87383274
trichloro-(3-methylidene-2-phenyloctyl)silane
CID 102380350
1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene
CID 102086867
1-[butyl(phenyl)phosphoryl]-4-chlorobenzene
CID 134968040
phenyl 2-methylidenenonanoate
CID 102083402
hexyl phenyl hydrogen phosphate
CID 66863526
4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile
CID 56957635
3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one
CID 56957634
1-chloro-4-[(4-chlorophenyl)-decylphosphoryl]benzene
CID 102112436

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene?
The IUPAC name of 1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene (CID 46867859) is 1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene.
What is the SMILES notation for 1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene?
The canonical SMILES for 1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene is C=C(CCCCCC)C(c1ccc(Cl)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene?
The InChIKey is NJSCJZSMLXPRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClO3P/c1-3-4-5-8-13-22(2)27(23-18-20-24(28)21-19-23)32(29,30-25-14-9-6-10-15-25)31-26-16-11-7-12-17-26/h6-7,9-12,14-21,27H,2-5,8,13H2,1H3.
What are the key properties of 1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene?
1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene has a molecular weight of 468.96 g/mol, XLogP of 9.26, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene is sourced from PubChem (CID 46867859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).