6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid

C23H22ClNO5 — CID 56644854

IUPAC6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid
SMILESCc1cc2nc(C(=O)O)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H22ClNO5/c1-12-11-17-15(9-10-16(25-17)21(26)27)19(13-5-7-14(24)8-6-13)18(12)20(22(28)29)30-23(2,3)4/h5-11,20H,1-4H3,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyLQDRGHYZERBNGN-FQEVSTJZSA-N
MW427.88 g/mol
LogP5.50
Rot. Bonds5

About 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid

6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid (PubChem CID 56644854) has the molecular formula C23H22ClNO5 and a molecular weight of 427.88 g/mol. Its IUPAC name is 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid
PubChem CID56644854
Molecular FormulaC23H22ClNO5
Molecular Weight427.88 g/mol
Exact Mass427.12
IUPAC Name6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid
SMILESCc1cc2nc(C(=O)O)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H22ClNO5/c1-12-11-17-15(9-10-16(25-17)21(26)27)19(13-5-7-14(24)8-6-13)18(12)20(22(28)29)30-23(2,3)4/h5-11,20H,1-4H3,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyLQDRGHYZERBNGN-FQEVSTJZSA-N
XLogP5.50
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid?
The IUPAC name of 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid (CID 56644854) is 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid?
The canonical SMILES for 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid is Cc1cc2nc(C(=O)O)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid?
The InChIKey is LQDRGHYZERBNGN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22ClNO5/c1-12-11-17-15(9-10-16(25-17)21(26)27)19(13-5-7-14(24)8-6-13)18(12)20(22(28)29)30-23(2,3)4/h5-11,20H,1-4H3,(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid?
6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid has a molecular weight of 427.88 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid is sourced from PubChem (CID 56644854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).