2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid

C27H23BrN2O5 — CID 66963463

IUPAC2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
SMILESCc1onc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OCCc1cccc(Br)c1
InChIInChI=1S/C27H23BrN2O5/c1-17-25(29-27(33)34-14-13-18-3-2-4-23(28)15-18)26(30-35-17)22-11-9-21(10-12-22)20-7-5-19(6-8-20)16-24(31)32/h2-12,15H,13-14,16H2,1H3,(H,29,33)(H,31,32)
InChIKeyJZSSBFLFRKKEEC-UHFFFAOYSA-N
MW535.39 g/mol
LogP6.50
Rot. Bonds8

About 2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid

2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid (PubChem CID 66963463) has the molecular formula C27H23BrN2O5 and a molecular weight of 535.39 g/mol. Its IUPAC name is 2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
PubChem CID66963463
Molecular FormulaC27H23BrN2O5
Molecular Weight535.39 g/mol
Exact Mass534.08
IUPAC Name2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
SMILESCc1onc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OCCc1cccc(Br)c1
InChIInChI=1S/C27H23BrN2O5/c1-17-25(29-27(33)34-14-13-18-3-2-4-23(28)15-18)26(30-35-17)22-11-9-21(10-12-22)20-7-5-19(6-8-20)16-24(31)32/h2-12,15H,13-14,16H2,1H3,(H,29,33)(H,31,32)
InChIKeyJZSSBFLFRKKEEC-UHFFFAOYSA-N
XLogP6.50
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.39
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 67369291
2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 66964593
2-[4-[4-[4-[1-(2,6-dichlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 50923684
2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 66964029
2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 67368159
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid
CID 50923948
1-[4-[4-[4-(ethoxycarbonylamino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66964442
2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid
CID 68753323
(2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid
CID 66963982
[(1R)-1-(2-bromophenyl)ethyl] N-(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbamate
CID 59074061
2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123769506
1,3-bis(5-methyl-3-phenyl-1,2-oxazol-4-yl)urea
CID 2764630

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid (CID 66963463) is 2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid is Cc1onc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OCCc1cccc(Br)c1.
What is the InChIKey of 2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
The InChIKey is JZSSBFLFRKKEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN2O5/c1-17-25(29-27(33)34-14-13-18-3-2-4-23(28)15-18)26(30-35-17)22-11-9-21(10-12-22)20-7-5-19(6-8-20)16-24(31)32/h2-12,15H,13-14,16H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid has a molecular weight of 535.39 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 66963463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).