ethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate

C27H29ClO5 — CID 58822622

IUPACethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)c(Cl)c1)OC
InChIInChI=1S/C27H29ClO5/c1-3-31-27(29)26(30-2)19-20-10-15-25(24(28)18-20)33-17-7-16-32-23-13-11-22(12-14-23)21-8-5-4-6-9-21/h4-6,8-15,18,26H,3,7,16-17,19H2,1-2H3/t26-/m0/s1
InChIKeyRZJVWQVPUJASSY-SANMLTNESA-N
MW468.98 g/mol
LogP5.98
Rot. Bonds12

About ethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate

ethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate (PubChem CID 58822622) has the molecular formula C27H29ClO5 and a molecular weight of 468.98 g/mol. Its IUPAC name is ethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate
PubChem CID58822622
Molecular FormulaC27H29ClO5
Molecular Weight468.98 g/mol
Exact Mass468.17
IUPAC Nameethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)c(Cl)c1)OC
InChIInChI=1S/C27H29ClO5/c1-3-31-27(29)26(30-2)19-20-10-15-25(24(28)18-20)33-17-7-16-32-23-13-11-22(12-14-23)21-8-5-4-6-9-21/h4-6,8-15,18,26H,3,7,16-17,19H2,1-2H3/t26-/m0/s1
InChIKeyRZJVWQVPUJASSY-SANMLTNESA-N
XLogP5.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate?
The IUPAC name of ethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate (CID 58822622) is ethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate.
What is the SMILES notation for ethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate?
The canonical SMILES for ethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate is CCOC(=O)[C@H](Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)c(Cl)c1)OC.
What is the InChIKey of ethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate?
The InChIKey is RZJVWQVPUJASSY-SANMLTNESA-N. The full InChI is InChI=1S/C27H29ClO5/c1-3-31-27(29)26(30-2)19-20-10-15-25(24(28)18-20)33-17-7-16-32-23-13-11-22(12-14-23)21-8-5-4-6-9-21/h4-6,8-15,18,26H,3,7,16-17,19H2,1-2H3/t26-/m0/s1.
What are the key properties of ethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate?
ethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate has a molecular weight of 468.98 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[3-chloro-4-[3-(4-phenylphenoxy)propoxy]phenyl]-2-methoxypropanoate is sourced from PubChem (CID 58822622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).