(3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid

C20H21ClO4 — CID 45107311

IUPAC(3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(Cl)cccc32)cc1
InChIInChI=1S/C20H21ClO4/c1-2-24-19(12-20(22)23)13-6-8-14(9-7-13)25-18-11-10-15-16(18)4-3-5-17(15)21/h3-9,18-19H,2,10-12H2,1H3,(H,22,23)/t18-,19+/m1/s1
InChIKeyLBEMWDJQHIXCQV-MOPGFXCFSA-N
MW360.84 g/mol
LogP4.96
Rot. Bonds7

About (3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid

(3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid (PubChem CID 45107311) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is (3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid
PubChem CID45107311
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name(3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(Cl)cccc32)cc1
InChIInChI=1S/C20H21ClO4/c1-2-24-19(12-20(22)23)13-6-8-14(9-7-13)25-18-11-10-15-16(18)4-3-5-17(15)21/h3-9,18-19H,2,10-12H2,1H3,(H,22,23)/t18-,19+/m1/s1
InChIKeyLBEMWDJQHIXCQV-MOPGFXCFSA-N
XLogP4.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic 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

DS-1558
CID 45107312
3-[4-[(3,4-Dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 45107281
(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 45107282
3-Ethoxy-3-[4-(2-methyl-benzyloxy)-phenyl]-propionic acid
CID 45107307
(3S)-3-ethoxy-3-[4-[[(1R)-4-ethyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 45107317
(3S)-3-ethoxy-3-[4-[[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 45107318
(3S)-3-[4-[[(1R)-4-cyclopropyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid
CID 45107324
3-[2-Chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 58172978
(3S)-3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid
CID 58172986
3-[4-[(3,4-Dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid
CID 58172998
(3S)-3-ethoxy-3-[4-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoic acid
CID 58172999
(3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxypropanoic acid
CID 58173000

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid?
The IUPAC name of (3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid (CID 45107311) is (3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for (3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for (3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid is CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(Cl)cccc32)cc1.
What is the InChIKey of (3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid?
The InChIKey is LBEMWDJQHIXCQV-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-2-24-19(12-20(22)23)13-6-8-14(9-7-13)25-18-11-10-15-16(18)4-3-5-17(15)21/h3-9,18-19H,2,10-12H2,1H3,(H,22,23)/t18-,19+/m1/s1.
What are the key properties of (3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid?
(3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid has a molecular weight of 360.84 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 45107311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).