cyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid

C29H32FNO3S — CID 145377842

IUPACcyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid
SMILESC1CC1.COc1ccc(F)c(-c2ccc(C3CCc4ccc(CC(S)C(=O)O)cc4N3C)cc2)c1
InChIInChI=1S/C26H26FNO3S.C3H6/c1-28-23(12-9-19-4-3-16(13-24(19)28)14-25(32)26(29)30)18-7-5-17(6-8-18)21-15-20(31-2)10-11-22(21)27;1-2-3-1/h3-8,10-11,13,15,23,25,32H,9,12,14H2,1-2H3,(H,29,30);1-3H2
InChIKeyCKJORSBTPIMFAJ-UHFFFAOYSA-N
MW493.64 g/mol
LogP6.72
Rot. Bonds6

About cyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid

cyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid (PubChem CID 145377842) has the molecular formula C29H32FNO3S and a molecular weight of 493.64 g/mol. Its IUPAC name is cyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid.

Molecular Properties

Compound Namecyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid
PubChem CID145377842
Molecular FormulaC29H32FNO3S
Molecular Weight493.64 g/mol
Exact Mass493.21
IUPAC Namecyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid
SMILESC1CC1.COc1ccc(F)c(-c2ccc(C3CCc4ccc(CC(S)C(=O)O)cc4N3C)cc2)c1
InChIInChI=1S/C26H26FNO3S.C3H6/c1-28-23(12-9-19-4-3-16(13-24(19)28)14-25(32)26(29)30)18-7-5-17(6-8-18)21-15-20(31-2)10-11-22(21)27;1-2-3-1/h3-8,10-11,13,15,23,25,32H,9,12,14H2,1-2H3,(H,29,30);1-3H2
InChIKeyCKJORSBTPIMFAJ-UHFFFAOYSA-N
XLogP6.72
TPSA49.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid
CID 131974909
cyclopropane;methyl 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate
CID 145377850
3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid
CID 123899402
methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
CID 141408566
2-[[4-(2-fluoro-5-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 137436494
6-(2-fluoro-5-methoxyphenyl)-2,3-dihydroinden-1-one
CID 169409888
(2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate
CID 155818457
(2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 59590929
(2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
CID 118906375
3-[4-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pent-4-ynoic acid
CID 143426916
(3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid
CID 164822877
6-methoxy-1-methyl-2-(4-methylphenyl)-2,3-dihydroindole
CID 57250330

Frequently Asked Questions

What is the IUPAC name of cyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid?
The IUPAC name of cyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid (CID 145377842) is cyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid.
What is the SMILES notation for cyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid?
The canonical SMILES for cyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid is C1CC1.COc1ccc(F)c(-c2ccc(C3CCc4ccc(CC(S)C(=O)O)cc4N3C)cc2)c1.
What is the InChIKey of cyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid?
The InChIKey is CKJORSBTPIMFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3S.C3H6/c1-28-23(12-9-19-4-3-16(13-24(19)28)14-25(32)26(29)30)18-7-5-17(6-8-18)21-15-20(31-2)10-11-22(21)27;1-2-3-1/h3-8,10-11,13,15,23,25,32H,9,12,14H2,1-2H3,(H,29,30);1-3H2.
What are the key properties of cyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid?
cyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid has a molecular weight of 493.64 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-sulfanylpropanoic acid is sourced from PubChem (CID 145377842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).