methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate

C31H26Cl2N2O4 — CID 68722093

IUPACmethyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate
SMILESCCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(Nc2cccc3ccc(C(=O)OC)cc23)cc1
InChIInChI=1S/C31H26Cl2N2O4/c1-3-6-28-24(30(35-39-28)29-25(32)8-5-9-26(29)33)18-38-22-15-13-21(14-16-22)34-27-10-4-7-19-11-12-20(17-23(19)27)31(36)37-2/h4-5,7-17,34H,3,6,18H2,1-2H3
InChIKeyISRYMTNWUVWHDK-UHFFFAOYSA-N
MW561.47 g/mol
LogP8.86
Rot. Bonds9

About methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate

methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate (PubChem CID 68722093) has the molecular formula C31H26Cl2N2O4 and a molecular weight of 561.47 g/mol. Its IUPAC name is methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate
PubChem CID68722093
Molecular FormulaC31H26Cl2N2O4
Molecular Weight561.47 g/mol
Exact Mass560.13
IUPAC Namemethyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate
SMILESCCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(Nc2cccc3ccc(C(=O)OC)cc23)cc1
InChIInChI=1S/C31H26Cl2N2O4/c1-3-6-28-24(30(35-39-28)29-25(32)8-5-9-26(29)33)18-38-22-15-13-21(14-16-22)34-27-10-4-7-19-11-12-20(17-23(19)27)31(36)37-2/h4-5,7-17,34H,3,6,18H2,1-2H3
InChIKeyISRYMTNWUVWHDK-UHFFFAOYSA-N
XLogP8.86
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.47
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate?
The IUPAC name of methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate (CID 68722093) is methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate?
The canonical SMILES for methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate is CCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(Nc2cccc3ccc(C(=O)OC)cc23)cc1.
What is the InChIKey of methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate?
The InChIKey is ISRYMTNWUVWHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N2O4/c1-3-6-28-24(30(35-39-28)29-25(32)8-5-9-26(29)33)18-38-22-15-13-21(14-16-22)34-27-10-4-7-19-11-12-20(17-23(19)27)31(36)37-2/h4-5,7-17,34H,3,6,18H2,1-2H3.
What are the key properties of methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate?
methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate has a molecular weight of 561.47 g/mol, XLogP of 8.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate is sourced from PubChem (CID 68722093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).