2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid

C29H26ClNO5S — CID 58539409

IUPAC2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(CSc3ccc(CC(=O)O)cc3)cc2)c1CC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C29H26ClNO5S/c1-18-25(16-28(34)35-19(2)24-5-3-4-6-26(24)30)29(36-31-18)22-11-7-21(8-12-22)17-37-23-13-9-20(10-14-23)15-27(32)33/h3-14,19H,15-17H2,1-2H3,(H,32,33)
InChIKeyHNKVOQGCZBXDSR-UHFFFAOYSA-N
MW536.05 g/mol
LogP7.07
Rot. Bonds10

About 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid

2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid (PubChem CID 58539409) has the molecular formula C29H26ClNO5S and a molecular weight of 536.05 g/mol. Its IUPAC name is 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid
PubChem CID58539409
Molecular FormulaC29H26ClNO5S
Molecular Weight536.05 g/mol
Exact Mass535.12
IUPAC Name2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(CSc3ccc(CC(=O)O)cc3)cc2)c1CC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C29H26ClNO5S/c1-18-25(16-28(34)35-19(2)24-5-3-4-6-26(24)30)29(36-31-18)22-11-7-21(8-12-22)17-37-23-13-9-20(10-14-23)15-27(32)33/h3-14,19H,15-17H2,1-2H3,(H,32,33)
InChIKeyHNKVOQGCZBXDSR-UHFFFAOYSA-N
XLogP7.07
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 58539597
1-(2-chlorophenyl)ethyl 2-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]acetate
CID 58539401
2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid
CID 58539600
2-[2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539545
ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 58539711
2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539660
2-[3-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfonyl]phenyl]acetic acid
CID 58539634
methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate
CID 58539432
1-(2-chlorophenyl)ethyl 2-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]acetate
CID 58539480
ethyl 2-[2-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate
CID 58539594
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid
CID 50923948
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid (CID 58539409) is 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid is Cc1noc(-c2ccc(CSc3ccc(CC(=O)O)cc3)cc2)c1CC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid?
The InChIKey is HNKVOQGCZBXDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO5S/c1-18-25(16-28(34)35-19(2)24-5-3-4-6-26(24)30)29(36-31-18)22-11-7-21(8-12-22)17-37-23-13-9-20(10-14-23)15-27(32)33/h3-14,19H,15-17H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid?
2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid has a molecular weight of 536.05 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 58539409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).