ethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C32H35ClN2O3 — CID 66631012

IUPACethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)cc2nc(CN(C)c3ccccc3)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C32H35ClN2O3/c1-7-37-31(36)30(38-32(3,4)5)28-21(2)19-27-26(29(28)22-13-15-23(33)16-14-22)18-17-24(34-27)20-35(6)25-11-9-8-10-12-25/h8-19,30H,7,20H2,1-6H3
InChIKeyCKHXINBQGFALMR-UHFFFAOYSA-N
MW531.10 g/mol
LogP7.92
Rot. Bonds8

About ethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 66631012) has the molecular formula C32H35ClN2O3 and a molecular weight of 531.10 g/mol. Its IUPAC name is ethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID66631012
Molecular FormulaC32H35ClN2O3
Molecular Weight531.10 g/mol
Exact Mass530.23
IUPAC Nameethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)cc2nc(CN(C)c3ccccc3)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C32H35ClN2O3/c1-7-37-31(36)30(38-32(3,4)5)28-21(2)19-27-26(29(28)22-13-15-23(33)16-14-22)18-17-24(34-27)20-35(6)25-11-9-8-10-12-25/h8-19,30H,7,20H2,1-6H3
InChIKeyCKHXINBQGFALMR-UHFFFAOYSA-N
XLogP7.92
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.10
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 66631012) is ethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)cc2nc(CN(C)c3ccccc3)ccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is CKHXINBQGFALMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O3/c1-7-37-31(36)30(38-32(3,4)5)28-21(2)19-27-26(29(28)22-13-15-23(33)16-14-22)18-17-24(34-27)20-35(6)25-11-9-8-10-12-25/h8-19,30H,7,20H2,1-6H3.
What are the key properties of ethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 531.10 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 66631012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).