3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid

C30H24Cl3NO4 — CID 127049120

IUPAC3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid
SMILESO=C(O)c1cccc(C2CC(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChIInChI=1S/C30H24Cl3NO4/c31-24-5-2-6-25(32)27(24)28-23(29(38-34-28)16-7-8-16)15-37-21-9-10-22(26(33)14-21)20-12-19(13-20)17-3-1-4-18(11-17)30(35)36/h1-6,9-11,14,16,19-20H,7-8,12-13,15H2,(H,35,36)
InChIKeyCEDVQQBJHWLXPI-UHFFFAOYSA-N
MW568.88 g/mol
LogP9.12
Rot. Bonds8

About 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid

3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid (PubChem CID 127049120) has the molecular formula C30H24Cl3NO4 and a molecular weight of 568.88 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid
PubChem CID127049120
Molecular FormulaC30H24Cl3NO4
Molecular Weight568.88 g/mol
Exact Mass567.08
IUPAC Name3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid
SMILESO=C(O)c1cccc(C2CC(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChIInChI=1S/C30H24Cl3NO4/c31-24-5-2-6-25(32)27(24)28-23(29(38-34-28)16-7-8-16)15-37-21-9-10-22(26(33)14-21)20-12-19(13-20)17-3-1-4-18(11-17)30(35)36/h1-6,9-11,14,16,19-20H,7-8,12-13,15H2,(H,35,36)
InChIKeyCEDVQQBJHWLXPI-UHFFFAOYSA-N
XLogP9.12
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.88
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid with MolForge

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Related Compounds

GW-4064
CID 9893571
Px-102
CID 118374999
4-(2-(2-Chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl)methoxy)phenyl)cyclopropyl)benzoic acid
CID 50943003
Gsk-8062
CID 16214849
6-(4-{[3-(2,6-Dichlorophenyl)-5-isopropylisoxazol-4-yl]methoxy}phenyl)-2-naphthoic acid
CID 24739170
7-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-2-naphthalenecarboxylic acid
CID 24739171
3-[(E)-2-[2-chloro-4-[[3-(2-methoxyphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 44143573
3-[(E)-2-[2-chloro-4-[[3-(2-chloro-4-methylsulfonylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 44143574
7-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-1-naphthalenecarboxylic acid
CID 24739173
5-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-1-benzofuran-2-carboxylic acid
CID 25131696
5-[4-({[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 25131698
6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid
CID 25132408

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid?
The IUPAC name of 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid (CID 127049120) is 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid.
What is the SMILES notation for 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid?
The canonical SMILES for 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid is O=C(O)c1cccc(C2CC(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1.
What is the InChIKey of 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid?
The InChIKey is CEDVQQBJHWLXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl3NO4/c31-24-5-2-6-25(32)27(24)28-23(29(38-34-28)16-7-8-16)15-37-21-9-10-22(26(33)14-21)20-12-19(13-20)17-3-1-4-18(11-17)30(35)36/h1-6,9-11,14,16,19-20H,7-8,12-13,15H2,(H,35,36).
What are the key properties of 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid?
3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid has a molecular weight of 568.88 g/mol, XLogP of 9.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid is sourced from PubChem (CID 127049120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).