[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate

C25H19Cl2F2NO5 — CID 69149536

IUPAC[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate
SMILESO=C(NCC1CCCO1)Oc1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2
InChIInChI=1S/C25H19Cl2F2NO5/c26-15-5-8-18(19(27)10-15)25(14-3-6-16(28)7-4-14)34-22-11-20(29)21(12-23(22)35-25)33-24(31)30-13-17-2-1-9-32-17/h3-8,10-12,17H,1-2,9,13H2,(H,30,31)
InChIKeyNRULSDYICQONKH-UHFFFAOYSA-N
MW522.33 g/mol
LogP6.21
Rot. Bonds5

About [2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate

[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate (PubChem CID 69149536) has the molecular formula C25H19Cl2F2NO5 and a molecular weight of 522.33 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate
PubChem CID69149536
Molecular FormulaC25H19Cl2F2NO5
Molecular Weight522.33 g/mol
Exact Mass521.06
IUPAC Name[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate
SMILESO=C(NCC1CCCO1)Oc1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2
InChIInChI=1S/C25H19Cl2F2NO5/c26-15-5-8-18(19(27)10-15)25(14-3-6-16(28)7-4-14)34-22-11-20(29)21(12-23(22)35-25)33-24(31)30-13-17-2-1-9-32-17/h3-8,10-12,17H,1-2,9,13H2,(H,30,31)
InChIKeyNRULSDYICQONKH-UHFFFAOYSA-N
XLogP6.21
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.33
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 20792193
6-chloro-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
CID 113205264
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
(3S)-1-(2,4-dichlorophenyl)-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 93330668
1-(4-chloro-2-fluorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 28946591
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866432
N'-(2,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943767
2,4-dichloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118825
N-[(2,4-dichlorophenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119674688
(2R)-2-(4-chloro-2-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 725864
2-amino-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 28690163
2,4-dichloro-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 40740660

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate?
The IUPAC name of [2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate (CID 69149536) is [2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate is O=C(NCC1CCCO1)Oc1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2.
What is the InChIKey of [2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate?
The InChIKey is NRULSDYICQONKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F2NO5/c26-15-5-8-18(19(27)10-15)25(14-3-6-16(28)7-4-14)34-22-11-20(29)21(12-23(22)35-25)33-24(31)30-13-17-2-1-9-32-17/h3-8,10-12,17H,1-2,9,13H2,(H,30,31).
What are the key properties of [2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate?
[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate has a molecular weight of 522.33 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate is sourced from PubChem (CID 69149536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).