ethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate

C23H23Cl3N2O4 — CID 146485150

IUPACethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(C[C@@H](C)c3cc(Cl)c(OCCCl)c(Cl)c3)cc2)o1
InChIInChI=1S/C23H23Cl3N2O4/c1-3-30-22(29)20-13-27-23(32-20)28-17-6-4-15(5-7-17)10-14(2)16-11-18(25)21(19(26)12-16)31-9-8-24/h4-7,11-14H,3,8-10H2,1-2H3,(H,27,28)/t14-/m1/s1
InChIKeyDSQSROHNGZNWRL-CQSZACIVSA-N
MW497.81 g/mol
LogP6.87
Rot. Bonds10

About ethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate

ethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate (PubChem CID 146485150) has the molecular formula C23H23Cl3N2O4 and a molecular weight of 497.81 g/mol. Its IUPAC name is ethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate
PubChem CID146485150
Molecular FormulaC23H23Cl3N2O4
Molecular Weight497.81 g/mol
Exact Mass496.07
IUPAC Nameethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(C[C@@H](C)c3cc(Cl)c(OCCCl)c(Cl)c3)cc2)o1
InChIInChI=1S/C23H23Cl3N2O4/c1-3-30-22(29)20-13-27-23(32-20)28-17-6-4-15(5-7-17)10-14(2)16-11-18(25)21(19(26)12-16)31-9-8-24/h4-7,11-14H,3,8-10H2,1-2H3,(H,27,28)/t14-/m1/s1
InChIKeyDSQSROHNGZNWRL-CQSZACIVSA-N
XLogP6.87
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate (CID 146485150) is ethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc(C[C@@H](C)c3cc(Cl)c(OCCCl)c(Cl)c3)cc2)o1.
What is the InChIKey of ethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate?
The InChIKey is DSQSROHNGZNWRL-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23Cl3N2O4/c1-3-30-22(29)20-13-27-23(32-20)28-17-6-4-15(5-7-17)10-14(2)16-11-18(25)21(19(26)12-16)31-9-8-24/h4-7,11-14H,3,8-10H2,1-2H3,(H,27,28)/t14-/m1/s1.
What are the key properties of ethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate?
ethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate has a molecular weight of 497.81 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2R)-2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propyl]anilino]-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 146485150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).