(E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene

C20H22Cl2N2O3 — CID 142582133

IUPAC(E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene
SMILESC=C.O=C(O)CCCC/C=C/c1c(-c2c(Cl)cncc2Cl)noc1C1CC1
InChIInChI=1S/C18H18Cl2N2O3.C2H4/c19-13-9-21-10-14(20)16(13)17-12(18(25-22-17)11-7-8-11)5-3-1-2-4-6-15(23)24;1-2/h3,5,9-11H,1-2,4,6-8H2,(H,23,24);1-2H2/b5-3+;
InChIKeyIKRNGNGKFDJMJU-WGCWOXMQSA-N
MW409.31 g/mol
LogP6.38
Rot. Bonds8

About (E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene

(E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene (PubChem CID 142582133) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is (E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene.

Molecular Properties

Compound Name(E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene
PubChem CID142582133
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name(E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene
SMILESC=C.O=C(O)CCCC/C=C/c1c(-c2c(Cl)cncc2Cl)noc1C1CC1
InChIInChI=1S/C18H18Cl2N2O3.C2H4/c19-13-9-21-10-14(20)16(13)17-12(18(25-22-17)11-7-8-11)5-3-1-2-4-6-15(23)24;1-2/h3,5,9-11H,1-2,4,6-8H2,(H,23,24);1-2H2/b5-3+;
InChIKeyIKRNGNGKFDJMJU-WGCWOXMQSA-N
XLogP6.38
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene with MolForge

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Launch Full Analysis

Related Compounds

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
4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid
CID 138602243
3-[3-[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]-1,2,4-oxadiazol-5-yl]-5-(hydroxymethyl)benzoic acid
CID 155609952
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
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
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
[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid
CID 138584982
7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid
CID 163988732
3-[5-[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]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid
CID 155609953
6-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]hexan-1-ol
CID 138602342
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]quinoxaline-2-carboxylic acid
CID 155090813
2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid
CID 155090920

Frequently Asked Questions

What is the IUPAC name of (E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene?
The IUPAC name of (E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene (CID 142582133) is (E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene.
What is the SMILES notation for (E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene?
The canonical SMILES for (E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene is C=C.O=C(O)CCCC/C=C/c1c(-c2c(Cl)cncc2Cl)noc1C1CC1.
What is the InChIKey of (E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene?
The InChIKey is IKRNGNGKFDJMJU-WGCWOXMQSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3.C2H4/c19-13-9-21-10-14(20)16(13)17-12(18(25-22-17)11-7-8-11)5-3-1-2-4-6-15(23)24;1-2/h3,5,9-11H,1-2,4,6-8H2,(H,23,24);1-2H2/b5-3+;.
What are the key properties of (E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene?
(E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene has a molecular weight of 409.31 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene is sourced from PubChem (CID 142582133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).