1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene

C33H50BrF2O3P — CID 101201802

IUPAC1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene
SMILESCCCCCCCCc1c(F)c(-c2ccc(CP(=O)(OCC)OCC)cc2)c(CCCCCCCC)c(F)c1Br
InChIInChI=1S/C33H50BrF2O3P/c1-5-9-11-13-15-17-19-28-30(27-23-21-26(22-24-27)25-40(37,38-7-3)39-8-4)32(35)29(31(34)33(28)36)20-18-16-14-12-10-6-2/h21-24H,5-20,25H2,1-4H3
InChIKeyFJLFUOQAKPMJFT-UHFFFAOYSA-N
MW643.63 g/mol
LogP11.97
Rot. Bonds21

About 1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene

1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene (PubChem CID 101201802) has the molecular formula C33H50BrF2O3P and a molecular weight of 643.63 g/mol. Its IUPAC name is 1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene.

Molecular Properties

Compound Name1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene
PubChem CID101201802
Molecular FormulaC33H50BrF2O3P
Molecular Weight643.63 g/mol
Exact Mass642.26
IUPAC Name1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene
SMILESCCCCCCCCc1c(F)c(-c2ccc(CP(=O)(OCC)OCC)cc2)c(CCCCCCCC)c(F)c1Br
InChIInChI=1S/C33H50BrF2O3P/c1-5-9-11-13-15-17-19-28-30(27-23-21-26(22-24-27)25-40(37,38-7-3)39-8-4)32(35)29(31(34)33(28)36)20-18-16-14-12-10-6-2/h21-24H,5-20,25H2,1-4H3
InChIKeyFJLFUOQAKPMJFT-UHFFFAOYSA-N
XLogP11.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.63
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene
CID 174791343
1,4-bis(dibutoxyphosphorylmethyl)benzene
CID 101243552
4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride
CID 88775092
2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene
CID 171157622
4-(diethoxyphosphorylmethyl)-2-fluoroaniline
CID 86697720
1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene
CID 10920093
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
[ethoxy(oct-1-en-2-yloxy)phosphoryl]methylbenzene
CID 134932705
1-(difluoromethoxy)-4-(4-heptylphenyl)benzene
CID 19436442
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-dipropylbenzene
CID 15525159
5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91111553
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene?
The IUPAC name of 1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene (CID 101201802) is 1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene.
What is the SMILES notation for 1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene?
The canonical SMILES for 1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene is CCCCCCCCc1c(F)c(-c2ccc(CP(=O)(OCC)OCC)cc2)c(CCCCCCCC)c(F)c1Br.
What is the InChIKey of 1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene?
The InChIKey is FJLFUOQAKPMJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50BrF2O3P/c1-5-9-11-13-15-17-19-28-30(27-23-21-26(22-24-27)25-40(37,38-7-3)39-8-4)32(35)29(31(34)33(28)36)20-18-16-14-12-10-6-2/h21-24H,5-20,25H2,1-4H3.
What are the key properties of 1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene?
1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene has a molecular weight of 643.63 g/mol, XLogP of 11.97, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene is sourced from PubChem (CID 101201802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).