3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid

C26H26ClNO3 — CID 59368802

IUPAC3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(COc2cccc3c2N(Cc2cccc(Cl)c2)CCC3)cc1
InChIInChI=1S/C26H26ClNO3/c27-23-7-1-4-21(16-23)17-28-15-3-6-22-5-2-8-24(26(22)28)31-18-20-11-9-19(10-12-20)13-14-25(29)30/h1-2,4-5,7-12,16H,3,6,13-15,17-18H2,(H,29,30)
InChIKeyIOLHIMBXQFMBRK-UHFFFAOYSA-N
MW435.95 g/mol
LogP5.89
Rot. Bonds8

About 3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid

3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid (PubChem CID 59368802) has the molecular formula C26H26ClNO3 and a molecular weight of 435.95 g/mol. Its IUPAC name is 3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid
PubChem CID59368802
Molecular FormulaC26H26ClNO3
Molecular Weight435.95 g/mol
Exact Mass435.16
IUPAC Name3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(COc2cccc3c2N(Cc2cccc(Cl)c2)CCC3)cc1
InChIInChI=1S/C26H26ClNO3/c27-23-7-1-4-21(16-23)17-28-15-3-6-22-5-2-8-24(26(22)28)31-18-20-11-9-19(10-12-20)13-14-25(29)30/h1-2,4-5,7-12,16H,3,6,13-15,17-18H2,(H,29,30)
InChIKeyIOLHIMBXQFMBRK-UHFFFAOYSA-N
XLogP5.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid with MolForge

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Related Compounds

amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 70973357
3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid
CID 59369252
1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid
CID 58307054
ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59369240
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid
CID 53214174
ethyl 3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59368929
ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59369320
4-[3-[(3-chlorophenyl)methoxy]-2-oxo-1-pyridinyl]butanoic acid
CID 94758137
3-[4-[[1-[2-(3-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59368681
3-(7-phenylmethoxy-2,3-dihydroindol-1-yl)propan-1-amine
CID 130246784
3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid
CID 129455672

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid (CID 59368802) is 3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid is O=C(O)CCc1ccc(COc2cccc3c2N(Cc2cccc(Cl)c2)CCC3)cc1.
What is the InChIKey of 3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid?
The InChIKey is IOLHIMBXQFMBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO3/c27-23-7-1-4-21(16-23)17-28-15-3-6-22-5-2-8-24(26(22)28)31-18-20-11-9-19(10-12-20)13-14-25(29)30/h1-2,4-5,7-12,16H,3,6,13-15,17-18H2,(H,29,30).
What are the key properties of 3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid?
3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid has a molecular weight of 435.95 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 59368802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).