2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde

C30H31NO4 — CID 142844199

IUPAC2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde
SMILESC=O.C=O.CC(C(=O)O)c1ccc(-c2cccc(-c3cc(C(C)(C)C)cc4cccnc34)c2)cc1
InChIInChI=1S/C28H27NO2.2CH2O/c1-18(27(30)31)19-10-12-20(13-11-19)21-7-5-8-22(15-21)25-17-24(28(2,3)4)16-23-9-6-14-29-26(23)25;2*1-2/h5-18H,1-4H3,(H,30,31);2*1H2
InChIKeyIHZFLNHXKIVQCD-UHFFFAOYSA-N
MW469.58 g/mol
LogP6.68
Rot. Bonds4

About 2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde

2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde (PubChem CID 142844199) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde.

Molecular Properties

Compound Name2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde
PubChem CID142844199
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde
SMILESC=O.C=O.CC(C(=O)O)c1ccc(-c2cccc(-c3cc(C(C)(C)C)cc4cccnc34)c2)cc1
InChIInChI=1S/C28H27NO2.2CH2O/c1-18(27(30)31)19-10-12-20(13-11-19)21-7-5-8-22(15-21)25-17-24(28(2,3)4)16-23-9-6-14-29-26(23)25;2*1-2/h5-18H,1-4H3,(H,30,31);2*1H2
InChIKeyIHZFLNHXKIVQCD-UHFFFAOYSA-N
XLogP6.68
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
CID 10323760
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol
CID 177111005
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
CID 177110028
2-(6-tert-butylquinolin-8-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid
CID 102337186
methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 10345856
2-[1-[[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-2-pyridinyl]sulfonylmethyl]cyclopropyl]acetic acid
CID 69373468
[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate
CID 69373625
2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol
CID 69373655
4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol
CID 177110945
4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol
CID 177110668
(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde
CID 142871618
8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 68956671

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde?
The IUPAC name of 2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde (CID 142844199) is 2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde.
What is the SMILES notation for 2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde?
The canonical SMILES for 2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde is C=O.C=O.CC(C(=O)O)c1ccc(-c2cccc(-c3cc(C(C)(C)C)cc4cccnc34)c2)cc1.
What is the InChIKey of 2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde?
The InChIKey is IHZFLNHXKIVQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2.2CH2O/c1-18(27(30)31)19-10-12-20(13-11-19)21-7-5-8-22(15-21)25-17-24(28(2,3)4)16-23-9-6-14-29-26(23)25;2*1-2/h5-18H,1-4H3,(H,30,31);2*1H2.
What are the key properties of 2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde?
2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde has a molecular weight of 469.58 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(6-tert-butylquinolin-8-yl)phenyl]phenyl]propanoic acid;formaldehyde is sourced from PubChem (CID 142844199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).