3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde

C29H26Cl2N2O4 — CID 165004386

IUPAC3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde
SMILESCO/C=C/c1c(-c2ccccc2Cl)noc1C1CC1.O=CCc1c(-c2ccccc2Cl)noc1C1CC1
InChIInChI=1S/C15H14ClNO2.C14H12ClNO2/c1-18-9-8-12-14(11-4-2-3-5-13(11)16)17-19-15(12)10-6-7-10;15-12-4-2-1-3-10(12)13-11(7-8-17)14(18-16-13)9-5-6-9/h2-5,8-10H,6-7H2,1H3;1-4,8-9H,5-7H2/b9-8+;
InChIKeyISWGXPRWXPPMGY-HRNDJLQDSA-N
MW537.44 g/mol
LogP8.10
Rot. Bonds8

About 3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde

3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde (PubChem CID 165004386) has the molecular formula C29H26Cl2N2O4 and a molecular weight of 537.44 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde
PubChem CID165004386
Molecular FormulaC29H26Cl2N2O4
Molecular Weight537.44 g/mol
Exact Mass536.13
IUPAC Name3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde
SMILESCO/C=C/c1c(-c2ccccc2Cl)noc1C1CC1.O=CCc1c(-c2ccccc2Cl)noc1C1CC1
InChIInChI=1S/C15H14ClNO2.C14H12ClNO2/c1-18-9-8-12-14(11-4-2-3-5-13(11)16)17-19-15(12)10-6-7-10;15-12-4-2-1-3-10(12)13-11(7-8-17)14(18-16-13)9-5-6-9/h2-5,8-10H,6-7H2,1H3;1-4,8-9H,5-7H2/b9-8+;
InChIKeyISWGXPRWXPPMGY-HRNDJLQDSA-N
XLogP8.10
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione
CID 163217211
3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
CID 165035091
3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carbaldehyde
CID 164823176
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-ethenyl-1,2-oxazole
CID 138592228
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl] formate
CID 174278900
3-[4-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 164566810
(1Z)-2-chloro-N-hydroxybenzenecarboximidoyl chloride;methyl 3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;methyl 3-cyclopropyl-3-oxopropanoate
CID 172947608
3-[4-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one
CID 171902569
2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde
CID 130225863
4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid
CID 138602243
4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile
CID 164985547
1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]propan-2-ol
CID 155401373

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde?
The IUPAC name of 3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde (CID 165004386) is 3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde.
What is the SMILES notation for 3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde?
The canonical SMILES for 3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde is CO/C=C/c1c(-c2ccccc2Cl)noc1C1CC1.O=CCc1c(-c2ccccc2Cl)noc1C1CC1.
What is the InChIKey of 3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde?
The InChIKey is ISWGXPRWXPPMGY-HRNDJLQDSA-N. The full InChI is InChI=1S/C15H14ClNO2.C14H12ClNO2/c1-18-9-8-12-14(11-4-2-3-5-13(11)16)17-19-15(12)10-6-7-10;15-12-4-2-1-3-10(12)13-11(7-8-17)14(18-16-13)9-5-6-9/h2-5,8-10H,6-7H2,1H3;1-4,8-9H,5-7H2/b9-8+;.
What are the key properties of 3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde?
3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde has a molecular weight of 537.44 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-cyclopropyl-4-[(E)-2-methoxyethenyl]-1,2-oxazole;2-[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]acetaldehyde is sourced from PubChem (CID 165004386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).