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

C29H27ClN2O5 — CID 66963422

IUPAC2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCc1onc(-c2ccc(-c3ccc(C(C)(C)C(=O)O)cc3)cc2)c1NC(=O)OCCc1ccccc1Cl
InChIInChI=1S/C29H27ClN2O5/c1-18-25(31-28(35)36-17-16-21-6-4-5-7-24(21)30)26(32-37-18)22-10-8-19(9-11-22)20-12-14-23(15-13-20)29(2,3)27(33)34/h4-15H,16-17H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyKVLYEZVZJJVBQU-UHFFFAOYSA-N
MW519.00 g/mol
LogP7.12
Rot. Bonds8

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

2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 66963422) has the molecular formula C29H27ClN2O5 and a molecular weight of 519.00 g/mol. Its IUPAC name is 2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID66963422
Molecular FormulaC29H27ClN2O5
Molecular Weight519.00 g/mol
Exact Mass518.16
IUPAC Name2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCc1onc(-c2ccc(-c3ccc(C(C)(C)C(=O)O)cc3)cc2)c1NC(=O)OCCc1ccccc1Cl
InChIInChI=1S/C29H27ClN2O5/c1-18-25(31-28(35)36-17-16-21-6-4-5-7-24(21)30)26(32-37-18)22-10-8-19(9-11-22)20-12-14-23(15-13-20)29(2,3)27(33)34/h4-15H,16-17H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyKVLYEZVZJJVBQU-UHFFFAOYSA-N
XLogP7.12
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

methyl 2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 67368565
2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 66963463
2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 66964593
2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 68754099
2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid
CID 68753323
2-[4-[4-[4-[1-(2,6-dichlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 50923684
1-[4-[4-[4-(ethoxycarbonylamino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66964442
(2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid
CID 66963982
2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 68750827
2-(2,4-dichlorophenoxy)ethyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 2743196
1,3-bis(5-methyl-3-phenyl-1,2-oxazol-4-yl)urea
CID 2764630
methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate
CID 68754337

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid (CID 66963422) is 2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid is Cc1onc(-c2ccc(-c3ccc(C(C)(C)C(=O)O)cc3)cc2)c1NC(=O)OCCc1ccccc1Cl.
What is the InChIKey of 2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is KVLYEZVZJJVBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O5/c1-18-25(31-28(35)36-17-16-21-6-4-5-7-24(21)30)26(32-37-18)22-10-8-19(9-11-22)20-12-14-23(15-13-20)29(2,3)27(33)34/h4-15H,16-17H2,1-3H3,(H,31,35)(H,33,34).
What are the key properties of 2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid?
2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 519.00 g/mol, XLogP of 7.12, 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-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 66963422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).