4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid

C28H28FNO4 — CID 157270107

IUPAC4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid
SMILESC[C@H](CC(=O)[C@H]1Cc2ccccc2CN1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H28FNO4/c1-19(20-6-8-21(9-7-20)28(32)33)16-27(31)26-17-22-4-2-3-5-23(22)18-30(26)14-15-34-25-12-10-24(29)11-13-25/h2-13,19,26H,14-18H2,1H3,(H,32,33)/t19-,26-/m1/s1
InChIKeyAYKYMVITNATWAU-NIYFSFCBSA-N
MW461.53 g/mol
LogP5.09
Rot. Bonds9

About 4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid

4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid (PubChem CID 157270107) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid
PubChem CID157270107
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid
SMILESC[C@H](CC(=O)[C@H]1Cc2ccccc2CN1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H28FNO4/c1-19(20-6-8-21(9-7-20)28(32)33)16-27(31)26-17-22-4-2-3-5-23(22)18-30(26)14-15-34-25-12-10-24(29)11-13-25/h2-13,19,26H,14-18H2,1H3,(H,32,33)/t19-,26-/m1/s1
InChIKeyAYKYMVITNATWAU-NIYFSFCBSA-N
XLogP5.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 86280673
(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41036854
4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid
CID 126747696
methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate
CID 147911505
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
3-(4-fluorophenyl)-1-(1-methylpiperidin-4-yl)butan-1-one
CID 146388976
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
CID 14407097
(2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 174801398
4-[2-(4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 22685674
2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61015179
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one
CID 112798069
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid?
The IUPAC name of 4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid (CID 157270107) is 4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid is C[C@H](CC(=O)[C@H]1Cc2ccccc2CN1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid?
The InChIKey is AYKYMVITNATWAU-NIYFSFCBSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-19(20-6-8-21(9-7-20)28(32)33)16-27(31)26-17-22-4-2-3-5-23(22)18-30(26)14-15-34-25-12-10-24(29)11-13-25/h2-13,19,26H,14-18H2,1H3,(H,32,33)/t19-,26-/m1/s1.
What are the key properties of 4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid?
4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid has a molecular weight of 461.53 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-4-oxobutan-2-yl]benzoic acid is sourced from PubChem (CID 157270107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).