2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid

C31H33ClN2O5 — CID 138602156

IUPAC2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid
SMILESCOc1cncc(Cl)c1-c1noc(C2CC2)c1/C=C/C12CCC(c3ccc(C(C)(C)C(=O)O)cc3)(CC1)OC2
InChIInChI=1S/C31H33ClN2O5/c1-29(2,28(35)36)20-6-8-21(9-7-20)31-14-12-30(13-15-31,18-38-31)11-10-22-26(34-39-27(22)19-4-5-19)25-23(32)16-33-17-24(25)37-3/h6-11,16-17,19H,4-5,12-15,18H2,1-3H3,(H,35,36)/b11-10+
InChIKeyLIEOVZYAUKNHAY-ZHACJKMWSA-N
MW549.07 g/mol
LogP7.14
Rot. Bonds8

About 2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid

2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid (PubChem CID 138602156) has the molecular formula C31H33ClN2O5 and a molecular weight of 549.07 g/mol. Its IUPAC name is 2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid
PubChem CID138602156
Molecular FormulaC31H33ClN2O5
Molecular Weight549.07 g/mol
Exact Mass548.21
IUPAC Name2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid
SMILESCOc1cncc(Cl)c1-c1noc(C2CC2)c1/C=C/C12CCC(c3ccc(C(C)(C)C(=O)O)cc3)(CC1)OC2
InChIInChI=1S/C31H33ClN2O5/c1-29(2,28(35)36)20-6-8-21(9-7-20)31-14-12-30(13-15-31,18-38-31)11-10-22-26(34-39-27(22)19-4-5-19)25-23(32)16-33-17-24(25)37-3/h6-11,16-17,19H,4-5,12-15,18H2,1-3H3,(H,35,36)/b11-10+
InChIKeyLIEOVZYAUKNHAY-ZHACJKMWSA-N
XLogP7.14
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-3-methoxybenzoic acid
CID 170170892
3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-methoxybenzoic acid
CID 138584484
5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid
CID 170171022
3-[[1-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methoxy]-5-methoxybenzoic acid
CID 170170837
2-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 138602244
6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid
CID 170170444
tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 142581997
6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxy-1,5-naphthyridine-2-carboxylic acid
CID 155099162
(E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene
CID 142582133
6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-4-methoxyquinazoline-2-carboxylic acid
CID 155018115
3-[5-[(E)-6-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hex-5-enyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid
CID 138602124
(E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-en-1-ol
CID 138602564

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid (CID 138602156) is 2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid is COc1cncc(Cl)c1-c1noc(C2CC2)c1/C=C/C12CCC(c3ccc(C(C)(C)C(=O)O)cc3)(CC1)OC2.
What is the InChIKey of 2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is LIEOVZYAUKNHAY-ZHACJKMWSA-N. The full InChI is InChI=1S/C31H33ClN2O5/c1-29(2,28(35)36)20-6-8-21(9-7-20)31-14-12-30(13-15-31,18-38-31)11-10-22-26(34-39-27(22)19-4-5-19)25-23(32)16-33-17-24(25)37-3/h6-11,16-17,19H,4-5,12-15,18H2,1-3H3,(H,35,36)/b11-10+.
What are the key properties of 2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid?
2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 549.07 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(E)-2-[3-(3-chloro-5-methoxy-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 138602156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).