1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C21H20Cl2N4O4 — CID 159979848

IUPAC1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(COc1ccc(Cl)cc1)(Cn1cncn1)C1=NOC(COc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20Cl2N4O4/c22-15-1-5-17(6-2-15)29-10-19-9-20(26-31-19)21(28,11-27-14-24-13-25-27)12-30-18-7-3-16(23)4-8-18/h1-8,13-14,19,28H,9-12H2
InChIKeyOFPQPYFSTBHNMT-UHFFFAOYSA-N
MW463.32 g/mol
LogP3.62
Rot. Bonds9

About 1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 159979848) has the molecular formula C21H20Cl2N4O4 and a molecular weight of 463.32 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID159979848
Molecular FormulaC21H20Cl2N4O4
Molecular Weight463.32 g/mol
Exact Mass462.09
IUPAC Name1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(COc1ccc(Cl)cc1)(Cn1cncn1)C1=NOC(COc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20Cl2N4O4/c22-15-1-5-17(6-2-15)29-10-19-9-20(26-31-19)21(28,11-27-14-24-13-25-27)12-30-18-7-3-16(23)4-8-18/h1-8,13-14,19,28H,9-12H2
InChIKeyOFPQPYFSTBHNMT-UHFFFAOYSA-N
XLogP3.62
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol with MolForge

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Related Compounds

2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
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CID 68910140
1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 66854163
(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol
CID 57249725
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide
CID 10120645
[4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium
CID 19830013
1-(4-chlorophenyl)-1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]urea
CID 70026905
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265
1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70447957
1-(4-iodophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 58149518

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 159979848) is 1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(COc1ccc(Cl)cc1)(Cn1cncn1)C1=NOC(COc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is OFPQPYFSTBHNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O4/c22-15-1-5-17(6-2-15)29-10-19-9-20(26-31-19)21(28,11-27-14-24-13-25-27)12-30-18-7-3-16(23)4-8-18/h1-8,13-14,19,28H,9-12H2.
What are the key properties of 1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 463.32 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 159979848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).