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

C28H25ClN2O5 — CID 46240006

IUPAC3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
SMILESCc1noc(-c2ccc(-c3ccc(CCC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C28H25ClN2O5/c1-17-26(30-28(34)35-18(2)23-5-3-4-6-24(23)29)27(36-31-17)22-14-12-21(13-15-22)20-10-7-19(8-11-20)9-16-25(32)33/h3-8,10-15,18H,9,16H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyNLAKAZVRTZDIML-UHFFFAOYSA-N
MW504.97 g/mol
LogP7.30
Rot. Bonds8

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

3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid (PubChem CID 46240006) has the molecular formula C28H25ClN2O5 and a molecular weight of 504.97 g/mol. Its IUPAC name is 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
PubChem CID46240006
Molecular FormulaC28H25ClN2O5
Molecular Weight504.97 g/mol
Exact Mass504.15
IUPAC Name3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
SMILESCc1noc(-c2ccc(-c3ccc(CCC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C28H25ClN2O5/c1-17-26(30-28(34)35-18(2)23-5-3-4-6-24(23)29)27(36-31-17)22-14-12-21(13-15-22)20-10-7-19(8-11-20)9-16-25(32)33/h3-8,10-15,18H,9,16H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyNLAKAZVRTZDIML-UHFFFAOYSA-N
XLogP7.30
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
CID 22279646
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640
1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123391483
1-(2-chlorophenyl)ethyl N-[5-(4-cyanophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279580
(2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426963
2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426965
2-[4-[4-[3-methyl-4-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46239000
4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid
CID 71266655
1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 22279594

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid (CID 46240006) is 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid is Cc1noc(-c2ccc(-c3ccc(CCC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
The InChIKey is NLAKAZVRTZDIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O5/c1-17-26(30-28(34)35-18(2)23-5-3-4-6-24(23)29)27(36-31-17)22-14-12-21(13-15-22)20-10-7-19(8-11-20)9-16-25(32)33/h3-8,10-15,18H,9,16H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid has a molecular weight of 504.97 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 46240006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).