(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H26ClNO3 — CID 56645057

IUPAC(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C#Cc3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H26ClNO3/c1-19-18-25-24(17-16-23(32-25)15-10-20-8-6-5-7-9-20)27(21-11-13-22(31)14-12-21)26(19)28(29(33)34)35-30(2,3)4/h5-9,11-14,16-18,28H,1-4H3,(H,33,34)/t28-/m0/s1
InChIKeyCZQWOWVFVLUACU-NDEPHWFRSA-N
MW484.00 g/mol
LogP7.20
Rot. Bonds4

About (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56645057) has the molecular formula C30H26ClNO3 and a molecular weight of 484.00 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID56645057
Molecular FormulaC30H26ClNO3
Molecular Weight484.00 g/mol
Exact Mass483.16
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C#Cc3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H26ClNO3/c1-19-18-25-24(17-16-23(32-25)15-10-20-8-6-5-7-9-20)27(21-11-13-22(31)14-12-21)26(19)28(29(33)34)35-30(2,3)4/h5-9,11-14,16-18,28H,1-4H3,(H,33,34)/t28-/m0/s1
InChIKeyCZQWOWVFVLUACU-NDEPHWFRSA-N
XLogP7.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56645057) is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(C#Cc3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CZQWOWVFVLUACU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H26ClNO3/c1-19-18-25-24(17-16-23(32-25)15-10-20-8-6-5-7-9-20)27(21-11-13-22(31)14-12-21)26(19)28(29(33)34)35-30(2,3)4/h5-9,11-14,16-18,28H,1-4H3,(H,33,34)/t28-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 484.00 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56645057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).