(3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one

C28H28O4 — CID 58822624

IUPAC(3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one
SMILESCO[C@@H](Cc1ccc(C#CCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(C)=O
InChIInChI=1S/C28H28O4/c1-22(29)28(30-2)21-24-14-12-23(13-15-24)9-5-4-8-20-31-25-16-18-27(19-17-25)32-26-10-6-3-7-11-26/h3,6-7,10-19,28H,4,8,20-21H2,1-2H3/t28-/m0/s1
InChIKeyFFKZEXQNBHHGPA-NDEPHWFRSA-N
MW428.53 g/mol
LogP5.84
Rot. Bonds10

About (3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one

(3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one (PubChem CID 58822624) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is (3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one
PubChem CID58822624
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Name(3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one
SMILESCO[C@@H](Cc1ccc(C#CCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(C)=O
InChIInChI=1S/C28H28O4/c1-22(29)28(30-2)21-24-14-12-23(13-15-24)9-5-4-8-20-31-25-16-18-27(19-17-25)32-26-10-6-3-7-11-26/h3,6-7,10-19,28H,4,8,20-21H2,1-2H3/t28-/m0/s1
InChIKeyFFKZEXQNBHHGPA-NDEPHWFRSA-N
XLogP5.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
CID 58822710
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate
CID 58822584
(2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid
CID 86596243
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
(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)acetyl]phenyl]propanoic acid
CID 58822877
1-hept-1-ynyl-4-phenoxybenzene
CID 146003733
(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride
CID 159787435
(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 69422745
2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid
CID 18443271

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one?
The IUPAC name of (3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one (CID 58822624) is (3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one.
What is the SMILES notation for (3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one?
The canonical SMILES for (3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one is CO[C@@H](Cc1ccc(C#CCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(C)=O.
What is the InChIKey of (3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one?
The InChIKey is FFKZEXQNBHHGPA-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28O4/c1-22(29)28(30-2)21-24-14-12-23(13-15-24)9-5-4-8-20-31-25-16-18-27(19-17-25)32-26-10-6-3-7-11-26/h3,6-7,10-19,28H,4,8,20-21H2,1-2H3/t28-/m0/s1.
What are the key properties of (3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one?
(3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one has a molecular weight of 428.53 g/mol, XLogP of 5.84, 10 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-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one is sourced from PubChem (CID 58822624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).