5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one

C29H38O4 — CID 161274119

IUPAC5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)CCC.C=C(C)C(=O)CCOc1ccc(C(C)(C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H26O3.C7H12O/c1-16(2)21(23)14-15-25-20-12-8-18(9-13-20)22(3,4)17-6-10-19(24-5)11-7-17;1-4-5-7(8)6(2)3/h6-13H,1,14-15H2,2-5H3;2,4-5H2,1,3H3
InChIKeyVEFAUOIJHGKBIP-UHFFFAOYSA-N
MW450.62 g/mol
LogP6.87
Rot. Bonds11

About 5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one

5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one (PubChem CID 161274119) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one.

Molecular Properties

Compound Name5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one
PubChem CID161274119
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)CCC.C=C(C)C(=O)CCOc1ccc(C(C)(C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H26O3.C7H12O/c1-16(2)21(23)14-15-25-20-12-8-18(9-13-20)22(3,4)17-6-10-19(24-5)11-7-17;1-4-5-7(8)6(2)3/h6-13H,1,14-15H2,2-5H3;2,4-5H2,1,3H3
InChIKeyVEFAUOIJHGKBIP-UHFFFAOYSA-N
XLogP6.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.87
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

[2-hydroxy-3-[4-[2-[4-(4-methyl-3-oxopent-4-enoxy)phenyl]propan-2-yl]phenoxy]propyl] but-2-enoate
CID 69305186
4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride
CID 58879296
3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 23544685
2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 101011934
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid
CID 173434374
2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid
CID 66823070
2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate
CID 101384598
1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene
CID 21116627
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]pentan-2-ol
CID 71211206
2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 130411797

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one?
The IUPAC name of 5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one (CID 161274119) is 5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one.
What is the SMILES notation for 5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one?
The canonical SMILES for 5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one is C=C(C)C(=O)CCC.C=C(C)C(=O)CCOc1ccc(C(C)(C)c2ccc(OC)cc2)cc1.
What is the InChIKey of 5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one?
The InChIKey is VEFAUOIJHGKBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3.C7H12O/c1-16(2)21(23)14-15-25-20-12-8-18(9-13-20)22(3,4)17-6-10-19(24-5)11-7-17;1-4-5-7(8)6(2)3/h6-13H,1,14-15H2,2-5H3;2,4-5H2,1,3H3.
What are the key properties of 5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one?
5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one has a molecular weight of 450.62 g/mol, XLogP of 6.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one is sourced from PubChem (CID 161274119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).