methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate

C23H28O4 — CID 67058169

IUPACmethyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate
SMILESCCO[C@@H](CC(=O)OC)c1ccc(OC2CCc3c(CC)cccc32)cc1
InChIInChI=1S/C23H28O4/c1-4-16-7-6-8-20-19(16)13-14-21(20)27-18-11-9-17(10-12-18)22(26-5-2)15-23(24)25-3/h6-12,21-22H,4-5,13-15H2,1-3H3/t21?,22-/m0/s1
InChIKeyWDJSDUSCHOCDPG-KEKNWZKVSA-N
MW368.47 g/mol
LogP4.96
Rot. Bonds8

About methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate

methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate (PubChem CID 67058169) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate
PubChem CID67058169
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Namemethyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate
SMILESCCO[C@@H](CC(=O)OC)c1ccc(OC2CCc3c(CC)cccc32)cc1
InChIInChI=1S/C23H28O4/c1-4-16-7-6-8-20-19(16)13-14-21(20)27-18-11-9-17(10-12-18)22(26-5-2)15-23(24)25-3/h6-12,21-22H,4-5,13-15H2,1-3H3/t21?,22-/m0/s1
InChIKeyWDJSDUSCHOCDPG-KEKNWZKVSA-N
XLogP4.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropan-1-ol
CID 67058210
methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
CID 142745383
(3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 53345563
(3S)-3-ethoxy-3-[4-[[(1R)-6-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 45107321
methyl 2-[6-[[(1R)-4-(2,2-dimethylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67812817
(3S)-3-[4-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-3-ethoxypropanoic acid;ethane
CID 123907968
(3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid
CID 67058311
ethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate
CID 158460804
methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate
CID 163796448
methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate
CID 70954099
methyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate
CID 158357573
3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
CID 73301379

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate?
The IUPAC name of methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate (CID 67058169) is methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate is CCO[C@@H](CC(=O)OC)c1ccc(OC2CCc3c(CC)cccc32)cc1.
What is the InChIKey of methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate?
The InChIKey is WDJSDUSCHOCDPG-KEKNWZKVSA-N. The full InChI is InChI=1S/C23H28O4/c1-4-16-7-6-8-20-19(16)13-14-21(20)27-18-11-9-17(10-12-18)22(26-5-2)15-23(24)25-3/h6-12,21-22H,4-5,13-15H2,1-3H3/t21?,22-/m0/s1.
What are the key properties of methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate?
methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate has a molecular weight of 368.47 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 67058169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).