(3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid

C19H19NO5 — CID 122185450

IUPAC(3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(Oc2noc3c(C)cccc23)cc1
InChIInChI=1S/C19H19NO5/c1-3-23-16(11-17(21)22)13-7-9-14(10-8-13)24-19-15-6-4-5-12(2)18(15)25-20-19/h4-10,16H,3,11H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyRDRIKQXPYNRWJO-INIZCTEOSA-N
MW341.36 g/mol
LogP4.48
Rot. Bonds7

About (3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid

(3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid (PubChem CID 122185450) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid
PubChem CID122185450
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(Oc2noc3c(C)cccc23)cc1
InChIInChI=1S/C19H19NO5/c1-3-23-16(11-17(21)22)13-7-9-14(10-8-13)24-19-15-6-4-5-12(2)18(15)25-20-19/h4-10,16H,3,11H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyRDRIKQXPYNRWJO-INIZCTEOSA-N
XLogP4.48
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic 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

2-[(1S)-5-{3-[(3-methyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 9910188
2-[(1S)-5-{3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776381
2-[(1S)-5-{3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776382
2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776383
(3-{4-[(3-Phenyl-7-propyl-1,2-benzisoxazol-6-yl)oxy]butoxy}phenyl)acetic acid
CID 11753952
2-[(1S)-5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776380
6-Methoxy-3-phenylbenzo[d]isoxazole
CID 3286009
methyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate
CID 6482045
methyl (E)-6-(3-cyanophenyl)-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate
CID 6482046
2-(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-propionic acid
CID 9924989
{4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenyl}-acetic acid
CID 10004390
(E)-3-[3-(2-Ethoxy-3,5-diisopropyl-phenyl)-benzo[d]isoxazol-5-yl]-but-2-enoic acid
CID 10158313

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid (CID 122185450) is (3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid is CCO[C@@H](CC(=O)O)c1ccc(Oc2noc3c(C)cccc23)cc1.
What is the InChIKey of (3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid?
The InChIKey is RDRIKQXPYNRWJO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19NO5/c1-3-23-16(11-17(21)22)13-7-9-14(10-8-13)24-19-15-6-4-5-12(2)18(15)25-20-19/h4-10,16H,3,11H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid?
(3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid has a molecular weight of 341.36 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethoxy-3-[4-[(7-methyl-1,2-benzoxazol-3-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 122185450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).