ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate

C23H27ClO4 — CID 159432574

IUPACethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)C[C@@H](CC[C@H](O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C23H27ClO4/c1-2-27-23(26)15-28-21-10-9-17-8-6-16(12-19(17)14-21)7-11-22(25)18-4-3-5-20(24)13-18/h3-5,9-10,13-14,16,22,25H,2,6-8,11-12,15H2,1H3/t16-,22+/m1/s1
InChIKeyLREBSQTZXKLGJZ-ZHRRBRCNSA-N
MW402.92 g/mol
LogP4.90
Rot. Bonds8

About ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate

ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate (PubChem CID 159432574) has the molecular formula C23H27ClO4 and a molecular weight of 402.92 g/mol. Its IUPAC name is ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
PubChem CID159432574
Molecular FormulaC23H27ClO4
Molecular Weight402.92 g/mol
Exact Mass402.16
IUPAC Nameethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)C[C@@H](CC[C@H](O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C23H27ClO4/c1-2-27-23(26)15-28-21-10-9-17-8-6-16(12-19(17)14-21)7-11-22(25)18-4-3-5-20(24)13-18/h3-5,9-10,13-14,16,22,25H,2,6-8,11-12,15H2,1H3/t16-,22+/m1/s1
InChIKeyLREBSQTZXKLGJZ-ZHRRBRCNSA-N
XLogP4.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate (CID 159432574) is ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate is CCOC(=O)COc1ccc2c(c1)C[C@@H](CC[C@H](O)c1cccc(Cl)c1)CC2.
What is the InChIKey of ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
The InChIKey is LREBSQTZXKLGJZ-ZHRRBRCNSA-N. The full InChI is InChI=1S/C23H27ClO4/c1-2-27-23(26)15-28-21-10-9-17-8-6-16(12-19(17)14-21)7-11-22(25)18-4-3-5-20(24)13-18/h3-5,9-10,13-14,16,22,25H,2,6-8,11-12,15H2,1H3/t16-,22+/m1/s1.
What are the key properties of ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate has a molecular weight of 402.92 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate is sourced from PubChem (CID 159432574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).