5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C19H18FNO5 — CID 174766801

IUPAC5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCOC(=O)c1ccc(F)cc1Oc1cccc2c1CCN(C(=O)O)C2
InChIInChI=1S/C19H18FNO5/c1-2-25-18(22)15-7-6-13(20)10-17(15)26-16-5-3-4-12-11-21(19(23)24)9-8-14(12)16/h3-7,10H,2,8-9,11H2,1H3,(H,23,24)
InChIKeyUGYAULGGDZSKAK-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.83
Rot. Bonds4

About 5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 174766801) has the molecular formula C19H18FNO5 and a molecular weight of 359.35 g/mol. Its IUPAC name is 5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID174766801
Molecular FormulaC19H18FNO5
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCOC(=O)c1ccc(F)cc1Oc1cccc2c1CCN(C(=O)O)C2
InChIInChI=1S/C19H18FNO5/c1-2-25-18(22)15-7-6-13(20)10-17(15)26-16-5-3-4-12-11-21(19(23)24)9-8-14(12)16/h3-7,10H,2,8-9,11H2,1H3,(H,23,24)
InChIKeyUGYAULGGDZSKAK-UHFFFAOYSA-N
XLogP3.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic 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

Pf-04418948
CID 25114442
5-[(4-Fluorophenyl)methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 2151914
Butyric acid 3-(4-oxo-3,4-dihydro-2H-benzo[e][1,3]oxazin-2-yl)-phenyl ester
CID 6489091
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid
CID 89648886
2-Methyl-benzoic acid 2-(morpholine-4-carbonyl)-phenyl ester
CID 794052
Methyl 1-(2-phenoxybenzoyl)piperidine-4-carboxylate
CID 884056
2-Ethyl-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one
CID 2151945
2-Benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one
CID 2151983
5-((4-fluorobenzyl)oxy)-2-(4-methylbenzyl)-3,4-dihydroisoquinolin-1(2H)-one
CID 2152064
2-[(o-fluorophenyl)methyl]-5-(2-oxo-2-piperidinoethoxy)-3,4-dihydro-1(2H)-isoquinolinone
CID 2152151
Ethyl 4-(2-((2-(4-fluorobenzyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-5-yl)oxy)acetyl)piperazine-1-carboxylate
CID 4444347
2-(2-methoxybenzyloxy)-N,N-dimethyl-5-(3-(piperidin-1-yl)propoxy)benzamide
CID 44425562

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 174766801) is 5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CCOC(=O)c1ccc(F)cc1Oc1cccc2c1CCN(C(=O)O)C2.
What is the InChIKey of 5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is UGYAULGGDZSKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO5/c1-2-25-18(22)15-7-6-13(20)10-17(15)26-16-5-3-4-12-11-21(19(23)24)9-8-14(12)16/h3-7,10H,2,8-9,11H2,1H3,(H,23,24).
What are the key properties of 5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 359.35 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxycarbonyl-5-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 174766801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).