ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate

C19H15ClN2O6 — CID 44546988

IUPACethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)on1
InChIInChI=1S/C19H15ClN2O6/c1-2-26-19(23)15-10-18(28-21-15)13-5-8-17(16(9-13)22(24)25)27-11-12-3-6-14(20)7-4-12/h3-10H,2,11H2,1H3
InChIKeyRYSZRIVDNCBUJQ-UHFFFAOYSA-N
MW402.79 g/mol
LogP4.66
Rot. Bonds7

About ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate

ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate (PubChem CID 44546988) has the molecular formula C19H15ClN2O6 and a molecular weight of 402.79 g/mol. Its IUPAC name is ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate
PubChem CID44546988
Molecular FormulaC19H15ClN2O6
Molecular Weight402.79 g/mol
Exact Mass402.06
IUPAC Nameethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)on1
InChIInChI=1S/C19H15ClN2O6/c1-2-26-19(23)15-10-18(28-21-15)13-5-8-17(16(9-13)22(24)25)27-11-12-3-6-14(20)7-4-12/h3-10H,2,11H2,1H3
InChIKeyRYSZRIVDNCBUJQ-UHFFFAOYSA-N
XLogP4.66
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
CID 13035537
ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401546
ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate
CID 46703963
ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 66759309
1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one
CID 110311922
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 154791683
ethyl 5-[3-[(3-fluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate
CID 44819362
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9372975
ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911134
ethyl 5-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate
CID 44819890
ethyl 5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 53439047

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate (CID 44546988) is ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)on1.
What is the InChIKey of ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is RYSZRIVDNCBUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O6/c1-2-26-19(23)15-10-18(28-21-15)13-5-8-17(16(9-13)22(24)25)27-11-12-3-6-14(20)7-4-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 402.79 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44546988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).