3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid

C28H21Cl3FNO4 — CID 118367624

IUPAC3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid
SMILES[2H]/C(=C\c1cc(F)c(OC([2H])c2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc1Cl)c1cccc(C(=O)O)c1
InChIInChI=1S/C28H21Cl3FNO4/c1-15(2)27-19(26(33-37-27)25-20(29)7-4-8-21(25)30)14-36-24-13-22(31)17(12-23(24)32)10-9-16-5-3-6-18(11-16)28(34)35/h3-13,15H,14H2,1-2H3,(H,34,35)/b10-9+/i9D,14D
InChIKeyGETWSGZSESHOJK-FCOKTWPZSA-N
MW562.85 g/mol
LogP9.01
Rot. Bonds8

About 3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid

3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid (PubChem CID 118367624) has the molecular formula C28H21Cl3FNO4 and a molecular weight of 562.85 g/mol. Its IUPAC name is 3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid
PubChem CID118367624
Molecular FormulaC28H21Cl3FNO4
Molecular Weight562.85 g/mol
Exact Mass561.06
IUPAC Name3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid
SMILES[2H]/C(=C\c1cc(F)c(OC([2H])c2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc1Cl)c1cccc(C(=O)O)c1
InChIInChI=1S/C28H21Cl3FNO4/c1-15(2)27-19(26(33-37-27)25-20(29)7-4-8-21(25)30)14-36-24-13-22(31)17(12-23(24)32)10-9-16-5-3-6-18(11-16)28(34)35/h3-13,15H,14H2,1-2H3,(H,34,35)/b10-9+/i9D,14D
InChIKeyGETWSGZSESHOJK-FCOKTWPZSA-N
XLogP9.01
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.85
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid (CID 118367624) is 3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid is [2H]/C(=C\c1cc(F)c(OC([2H])c2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc1Cl)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid?
The InChIKey is GETWSGZSESHOJK-FCOKTWPZSA-N. The full InChI is InChI=1S/C28H21Cl3FNO4/c1-15(2)27-19(26(33-37-27)25-20(29)7-4-8-21(25)30)14-36-24-13-22(31)17(12-23(24)32)10-9-16-5-3-6-18(11-16)28(34)35/h3-13,15H,14H2,1-2H3,(H,34,35)/b10-9+/i9D,14D.
What are the key properties of 3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid?
3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid has a molecular weight of 562.85 g/mol, XLogP of 9.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-chloro-4-[deuterio-[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-5-fluorophenyl]-1-deuterioethenyl]benzoic acid is sourced from PubChem (CID 118367624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).