(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one

C26H28O4 — CID 58822710

IUPAC(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
SMILESCO[C@@H](Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(C)=O
InChIInChI=1S/C26H28O4/c1-20(27)26(28-2)19-21-9-13-24(14-10-21)29-17-6-18-30-25-15-11-23(12-16-25)22-7-4-3-5-8-22/h3-5,7-16,26H,6,17-19H2,1-2H3/t26-/m0/s1
InChIKeySFRVRVZWHPTGCS-SANMLTNESA-N
MW404.51 g/mol
LogP5.35
Rot. Bonds11

About (3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one

(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one (PubChem CID 58822710) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
PubChem CID58822710
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
SMILESCO[C@@H](Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(C)=O
InChIInChI=1S/C26H28O4/c1-20(27)26(28-2)19-21-9-13-24(14-10-21)29-17-6-18-30-25-15-11-23(12-16-25)22-7-4-3-5-8-22/h3-5,7-16,26H,6,17-19H2,1-2H3/t26-/m0/s1
InChIKeySFRVRVZWHPTGCS-SANMLTNESA-N
XLogP5.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
(3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one
CID 59984641
3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
(3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one
CID 58822624
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 59015144
2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid
CID 18443640
ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate
CID 58822584
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one?
The IUPAC name of (3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one (CID 58822710) is (3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one.
What is the SMILES notation for (3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one?
The canonical SMILES for (3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one is CO[C@@H](Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(C)=O.
What is the InChIKey of (3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one?
The InChIKey is SFRVRVZWHPTGCS-SANMLTNESA-N. The full InChI is InChI=1S/C26H28O4/c1-20(27)26(28-2)19-21-9-13-24(14-10-21)29-17-6-18-30-25-15-11-23(12-16-25)22-7-4-3-5-8-22/h3-5,7-16,26H,6,17-19H2,1-2H3/t26-/m0/s1.
What are the key properties of (3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one?
(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one has a molecular weight of 404.51 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one is sourced from PubChem (CID 58822710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).