(2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate

C26H24ClO6- — CID 58822800

IUPAC(2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate
SMILESCO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)c(Cl)c1)C(=O)[O-]
InChIInChI=1S/C26H25ClO6/c1-31-24(26(29)30)17-18-8-13-23(22(27)16-18)33-15-5-14-32-21-11-9-20(10-12-21)25(28)19-6-3-2-4-7-19/h2-4,6-13,16,24H,5,14-15,17H2,1H3,(H,29,30)/p-1/t24-/m0/s1
InChIKeyXCVUGMYZFJHTQE-DEOSSOPVSA-M
MW467.93 g/mol
LogP3.73
Rot. Bonds12

About (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate

(2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate (PubChem CID 58822800) has the molecular formula C26H24ClO6- and a molecular weight of 467.93 g/mol. Its IUPAC name is (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate.

Molecular Properties

Compound Name(2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate
PubChem CID58822800
Molecular FormulaC26H24ClO6-
Molecular Weight467.93 g/mol
Exact Mass467.13
IUPAC Name(2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate
SMILESCO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)c(Cl)c1)C(=O)[O-]
InChIInChI=1S/C26H25ClO6/c1-31-24(26(29)30)17-18-8-13-23(22(27)16-18)33-15-5-14-32-21-11-9-20(10-12-21)25(28)19-6-3-2-4-7-19/h2-4,6-13,16,24H,5,14-15,17H2,1H3,(H,29,30)/p-1/t24-/m0/s1
InChIKeyXCVUGMYZFJHTQE-DEOSSOPVSA-M
XLogP3.73
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
CID 18443619
[4-[3-(2-chlorophenoxy)propoxy]phenyl]-phenylmethanone
CID 141062462
(2S)-3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-methoxypropanoic acid
CID 71207526
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate
CID 142194126
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid
CID 18443418
2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid
CID 18443640
[3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium
CID 163612866
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 58822722

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate?
The IUPAC name of (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate (CID 58822800) is (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate.
What is the SMILES notation for (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate?
The canonical SMILES for (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate is CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)c(Cl)c1)C(=O)[O-].
What is the InChIKey of (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate?
The InChIKey is XCVUGMYZFJHTQE-DEOSSOPVSA-M. The full InChI is InChI=1S/C26H25ClO6/c1-31-24(26(29)30)17-18-8-13-23(22(27)16-18)33-15-5-14-32-21-11-9-20(10-12-21)25(28)19-6-3-2-4-7-19/h2-4,6-13,16,24H,5,14-15,17H2,1H3,(H,29,30)/p-1/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate?
(2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate has a molecular weight of 467.93 g/mol, XLogP of 3.73, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate is sourced from PubChem (CID 58822800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).