4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one

C25H28O4 — CID 91222052

IUPAC4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one
SMILESC=CC(=O)C(C)Oc1ccc(C(CC)c2ccc(OC(C)C(=O)C=C)cc2)cc1
InChIInChI=1S/C25H28O4/c1-6-23(19-9-13-21(14-10-19)28-17(4)24(26)7-2)20-11-15-22(16-12-20)29-18(5)25(27)8-3/h7-18,23H,2-3,6H2,1,4-5H3
InChIKeyQYXXPTYIQQNAAN-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.27
Rot. Bonds11

About 4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one

4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one (PubChem CID 91222052) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one.

Molecular Properties

Compound Name4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one
PubChem CID91222052
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one
SMILESC=CC(=O)C(C)Oc1ccc(C(CC)c2ccc(OC(C)C(=O)C=C)cc2)cc1
InChIInChI=1S/C25H28O4/c1-6-23(19-9-13-21(14-10-19)28-17(4)24(26)7-2)20-11-15-22(16-12-20)29-18(5)25(27)8-3/h7-18,23H,2-3,6H2,1,4-5H3
InChIKeyQYXXPTYIQQNAAN-UHFFFAOYSA-N
XLogP5.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-[4-(1-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol
CID 18791858
[2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate
CID 70568578
[4-[1-[4-(prop-2-enoyloxymethyl)phenyl]propyl]phenyl]methyl prop-2-enoate
CID 174980361
2-(4-propan-2-ylphenoxy)propanoic acid
CID 3252680
2-[4-[(1R)-1-hydroxyethyl]phenoxy]-N-pentan-3-ylpropanamide
CID 63364137
2-[4-[1-(methylamino)propyl]phenoxy]-N-prop-2-enylpropanamide
CID 60889157
2-[4-[(1S)-1-aminopropyl]phenoxy]-N-pentan-3-ylpropanamide
CID 63367662
2-[4-(1-hydroxypropyl)phenoxy]-N,N-dimethylpropanamide
CID 43504470
2-[4-(1-phenylpropyl)phenoxy]acetic acid
CID 101304213
2-[4-(1-hydroxyethyl)phenoxy]butanoic acid
CID 64661160
1-(4-butan-2-yloxyphenyl)prop-2-en-1-ol
CID 139885484
3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one?
The IUPAC name of 4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one (CID 91222052) is 4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one.
What is the SMILES notation for 4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one?
The canonical SMILES for 4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one is C=CC(=O)C(C)Oc1ccc(C(CC)c2ccc(OC(C)C(=O)C=C)cc2)cc1.
What is the InChIKey of 4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one?
The InChIKey is QYXXPTYIQQNAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-6-23(19-9-13-21(14-10-19)28-17(4)24(26)7-2)20-11-15-22(16-12-20)29-18(5)25(27)8-3/h7-18,23H,2-3,6H2,1,4-5H3.
What are the key properties of 4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one?
4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one has a molecular weight of 392.50 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one is sourced from PubChem (CID 91222052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).