dibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate

C38H30ClF3NO5P — CID 123849754

IUPACdibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H30ClF3NO5P/c1-26-36(31-16-12-27(13-17-31)22-28-14-19-33(20-15-28)47-38(40,41)42)43-35-23-32(39)18-21-34(35)37(26)48-49(44,45-24-29-8-4-2-5-9-29)46-25-30-10-6-3-7-11-30/h2-21,23H,22,24-25H2,1H3
InChIKeyYYMBVNJOKOMELT-UHFFFAOYSA-N
MW704.08 g/mol
LogP11.27
Rot. Bonds12

About dibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate

dibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate (PubChem CID 123849754) has the molecular formula C38H30ClF3NO5P and a molecular weight of 704.08 g/mol. Its IUPAC name is dibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate
PubChem CID123849754
Molecular FormulaC38H30ClF3NO5P
Molecular Weight704.08 g/mol
Exact Mass703.15
IUPAC Namedibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H30ClF3NO5P/c1-26-36(31-16-12-27(13-17-31)22-28-14-19-33(20-15-28)47-38(40,41)42)43-35-23-32(39)18-21-34(35)37(26)48-49(44,45-24-29-8-4-2-5-9-29)46-25-30-10-6-3-7-11-30/h2-21,23H,22,24-25H2,1H3
InChIKeyYYMBVNJOKOMELT-UHFFFAOYSA-N
XLogP11.27
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.08
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate?
The IUPAC name of dibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate (CID 123849754) is dibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate.
What is the SMILES notation for dibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate?
The canonical SMILES for dibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate is Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1OP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate?
The InChIKey is YYMBVNJOKOMELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30ClF3NO5P/c1-26-36(31-16-12-27(13-17-31)22-28-14-19-33(20-15-28)47-38(40,41)42)43-35-23-32(39)18-21-34(35)37(26)48-49(44,45-24-29-8-4-2-5-9-29)46-25-30-10-6-3-7-11-30/h2-21,23H,22,24-25H2,1H3.
What are the key properties of dibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate?
dibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate has a molecular weight of 704.08 g/mol, XLogP of 11.27, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate is sourced from PubChem (CID 123849754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).