2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H27NO4S — CID 10345293

IUPAC2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C29H27NO4S/c1-29(2,35(3,33)34)23-15-22-8-5-13-30-27(22)25(16-23)21-7-4-6-20(14-21)18-9-11-19(12-10-18)24-17-26(24)28(31)32/h4-16,24,26H,17H2,1-3H3,(H,31,32)
InChIKeyLWGNZANWYDVSLC-UHFFFAOYSA-N
MW485.61 g/mol
LogP6.04
Rot. Bonds6

About 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 10345293) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID10345293
Molecular FormulaC29H27NO4S
Molecular Weight485.61 g/mol
Exact Mass485.17
IUPAC Name2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C29H27NO4S/c1-29(2,35(3,33)34)23-15-22-8-5-13-30-27(22)25(16-23)21-7-4-6-20(14-21)18-9-11-19(12-10-18)24-17-26(24)28(31)32/h4-16,24,26H,17H2,1-3H3,(H,31,32)
InChIKeyLWGNZANWYDVSLC-UHFFFAOYSA-N
XLogP6.04
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-3-(4-(methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-2-ol
CID 10144464
(E)-3-(3-(6-isopropylquinolin-8-yl)phenyl)-2-(4-(methylsulfonyl)phenyl)acrylic acid
CID 10183769
2,2-Dimethyl-3-(4-(methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-1-ol
CID 45484534
4-Hydroxy-4-methyl-2-(4-(methylsulfonyl)phenyl)-1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)pentan-3-one
CID 9960211
3-{3''-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-4-yl}-3-methyl-butyric acid
CID 10051746
3-[2-[3-[6-(2-Methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
CID 10096411
3-(4-(Methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-2-one
CID 10120032
2-(4-(Methylsulfonyl)phenyl)-3-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)propan-1-ol
CID 10187078
2,2-Dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
CID 10323760
3-{3'-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-3-yl}-propionic acid
CID 10367597
3-{3''-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-4-yl}-propionic acid
CID 10479990
8-(4''-Methanesulfonylmethyl-biphenyl-3-yl)-6-(1-methanesulfonyl-1-methyl-ethyl)-quinoline
CID 10480864

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 10345293) is 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(C)(c1cc(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is LWGNZANWYDVSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4S/c1-29(2,35(3,33)34)23-15-22-8-5-13-30-27(22)25(16-23)21-7-4-6-20(14-21)18-9-11-19(12-10-18)24-17-26(24)28(31)32/h4-16,24,26H,17H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 485.61 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10345293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).