2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid

C30H31ClN2O3 — CID 66631404

IUPAC2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid
SMILESCCCCOC(C(=O)O)c1c(C)cc2nc(CN(C)c3ccccc3)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN2O3/c1-4-5-17-36-29(30(34)35)27-20(2)18-26-25(28(27)21-11-13-22(31)14-12-21)16-15-23(32-26)19-33(3)24-9-7-6-8-10-24/h6-16,18,29H,4-5,17,19H2,1-3H3,(H,34,35)
InChIKeyKHISSUVOZGFQME-UHFFFAOYSA-N
MW503.04 g/mol
LogP7.44
Rot. Bonds10

About 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid

2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid (PubChem CID 66631404) has the molecular formula C30H31ClN2O3 and a molecular weight of 503.04 g/mol. Its IUPAC name is 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid
PubChem CID66631404
Molecular FormulaC30H31ClN2O3
Molecular Weight503.04 g/mol
Exact Mass502.20
IUPAC Name2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid
SMILESCCCCOC(C(=O)O)c1c(C)cc2nc(CN(C)c3ccccc3)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN2O3/c1-4-5-17-36-29(30(34)35)27-20(2)18-26-25(28(27)21-11-13-22(31)14-12-21)16-15-23(32-26)19-33(3)24-9-7-6-8-10-24/h6-16,18,29H,4-5,17,19H2,1-3H3,(H,34,35)
InChIKeyKHISSUVOZGFQME-UHFFFAOYSA-N
XLogP7.44
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid?
The IUPAC name of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid (CID 66631404) is 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid.
What is the SMILES notation for 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid?
The canonical SMILES for 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid is CCCCOC(C(=O)O)c1c(C)cc2nc(CN(C)c3ccccc3)ccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid?
The InChIKey is KHISSUVOZGFQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O3/c1-4-5-17-36-29(30(34)35)27-20(2)18-26-25(28(27)21-11-13-22(31)14-12-21)16-15-23(32-26)19-33(3)24-9-7-6-8-10-24/h6-16,18,29H,4-5,17,19H2,1-3H3,(H,34,35).
What are the key properties of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid?
2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid has a molecular weight of 503.04 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-[(N-methylanilino)methyl]quinolin-6-yl]acetic acid is sourced from PubChem (CID 66631404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).