1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene

C28H45F2O4P — CID 157093204

IUPAC1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene
SMILESC=CCCCC1CCC(c2ccc(OCCCP(=O)(OC(C)(C)C)OC(C)(C)C)c(F)c2F)CC1
InChIInChI=1S/C28H45F2O4P/c1-8-9-10-12-21-13-15-22(16-14-21)23-17-18-24(26(30)25(23)29)32-19-11-20-35(31,33-27(2,3)4)34-28(5,6)7/h8,17-18,21-22H,1,9-16,19-20H2,2-7H3
InChIKeyFMOCINHMDHJZSN-UHFFFAOYSA-N
MW514.63 g/mol
LogP9.19
Rot. Bonds12

About 1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene

1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene (PubChem CID 157093204) has the molecular formula C28H45F2O4P and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene
PubChem CID157093204
Molecular FormulaC28H45F2O4P
Molecular Weight514.63 g/mol
Exact Mass514.30
IUPAC Name1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene
SMILESC=CCCCC1CCC(c2ccc(OCCCP(=O)(OC(C)(C)C)OC(C)(C)C)c(F)c2F)CC1
InChIInChI=1S/C28H45F2O4P/c1-8-9-10-12-21-13-15-22(16-14-21)23-17-18-24(26(30)25(23)29)32-19-11-20-35(31,33-27(2,3)4)34-28(5,6)7/h8,17-18,21-22H,1,9-16,19-20H2,2-7H3
InChIKeyFMOCINHMDHJZSN-UHFFFAOYSA-N
XLogP9.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid
CID 176592292
1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylheptyl)cyclohexyl]benzene
CID 121336050
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid
CID 176592309
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid
CID 139572875
1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene
CID 175686321
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-undec-10-enoxybenzene
CID 145436427
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium
CID 175093052
4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid
CID 171500846

Frequently Asked Questions

What is the IUPAC name of 1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene?
The IUPAC name of 1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene (CID 157093204) is 1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene.
What is the SMILES notation for 1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene?
The canonical SMILES for 1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene is C=CCCCC1CCC(c2ccc(OCCCP(=O)(OC(C)(C)C)OC(C)(C)C)c(F)c2F)CC1.
What is the InChIKey of 1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene?
The InChIKey is FMOCINHMDHJZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45F2O4P/c1-8-9-10-12-21-13-15-22(16-14-21)23-17-18-24(26(30)25(23)29)32-19-11-20-35(31,33-27(2,3)4)34-28(5,6)7/h8,17-18,21-22H,1,9-16,19-20H2,2-7H3.
What are the key properties of 1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene?
1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene has a molecular weight of 514.63 g/mol, XLogP of 9.19, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene is sourced from PubChem (CID 157093204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).