1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene

C31H22ClF17O2 — CID 11556836

IUPAC1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene
SMILESCOc1ccc(C(Cl)(c2ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H22ClF17O2/c1-50-21-11-7-19(8-12-21)24(32,20-9-13-22(51-2)14-10-20)18-5-3-17(4-6-18)15-16-23(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)31(47,48)49/h3-14H,15-16H2,1-2H3
InChIKeyBYTTZNJBGFBIDO-UHFFFAOYSA-N
MW784.93 g/mol
LogP11.18
Rot. Bonds14

About 1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene

1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene (PubChem CID 11556836) has the molecular formula C31H22ClF17O2 and a molecular weight of 784.93 g/mol. Its IUPAC name is 1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene.

Molecular Properties

Compound Name1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene
PubChem CID11556836
Molecular FormulaC31H22ClF17O2
Molecular Weight784.93 g/mol
Exact Mass784.10
IUPAC Name1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene
SMILESCOc1ccc(C(Cl)(c2ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H22ClF17O2/c1-50-21-11-7-19(8-12-21)24(32,20-9-13-22(51-2)14-10-20)18-5-3-17(4-6-18)15-16-23(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)31(47,48)49/h3-14H,15-16H2,1-2H3
InChIKeyBYTTZNJBGFBIDO-UHFFFAOYSA-N
XLogP11.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.93
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene?
The IUPAC name of 1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene (CID 11556836) is 1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene.
What is the SMILES notation for 1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene?
The canonical SMILES for 1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene is COc1ccc(C(Cl)(c2ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene?
The InChIKey is BYTTZNJBGFBIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClF17O2/c1-50-21-11-7-19(8-12-21)24(32,20-9-13-22(51-2)14-10-20)18-5-3-17(4-6-18)15-16-23(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)31(47,48)49/h3-14H,15-16H2,1-2H3.
What are the key properties of 1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene?
1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene has a molecular weight of 784.93 g/mol, XLogP of 11.18, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene is sourced from PubChem (CID 11556836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).