4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one

C27H32O4 — CID 141088835

IUPAC4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one
SMILESC=CC(=O)C(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)C(=O)C=C)cc2)cc1
InChIInChI=1S/C27H32O4/c1-9-23(28)26(5,6)30-21-15-11-19(12-16-21)25(3,4)20-13-17-22(18-14-20)31-27(7,8)24(29)10-2/h9-18H,1-2H2,3-8H3
InChIKeyULSNULFMMFAXPI-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.84
Rot. Bonds10

About 4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one

4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one (PubChem CID 141088835) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one.

Molecular Properties

Compound Name4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one
PubChem CID141088835
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one
SMILESC=CC(=O)C(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)C(=O)C=C)cc2)cc1
InChIInChI=1S/C27H32O4/c1-9-23(28)26(5,6)30-21-15-11-19(12-16-21)25(3,4)20-13-17-22(18-14-20)31-27(7,8)24(29)10-2/h9-18H,1-2H2,3-8H3
InChIKeyULSNULFMMFAXPI-UHFFFAOYSA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.84
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

4-(4-chlorophenoxy)-4-methylpent-1-en-3-one
CID 54141191
4-(4-benzoylphenoxy)-4-methylpent-1-en-3-one
CID 141463352
4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one
CID 145144178
4-methyl-4-[2-methyl-2-[4-[4-[2-methyl-1-(2-methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl]oxyphenyl]phenoxy]propoxy]pent-1-en-3-one
CID 144522134
prop-2-enyl 2-methyl-2-[4-[2-[4-(2-methyl-2-prop-2-enoxypropanoyl)oxyphenyl]propan-2-yl]phenoxy]propanoate
CID 89153345
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CID 142614427
2-[4-(1,1-difluoroethyl)phenoxy]-2-methylpropanoic acid
CID 143921045
tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate
CID 91029809
3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate
CID 57128581
4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
CID 175070741
2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate
CID 158911579
2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 162567943

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one?
The IUPAC name of 4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one (CID 141088835) is 4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one.
What is the SMILES notation for 4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one?
The canonical SMILES for 4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one is C=CC(=O)C(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)C(=O)C=C)cc2)cc1.
What is the InChIKey of 4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one?
The InChIKey is ULSNULFMMFAXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4/c1-9-23(28)26(5,6)30-21-15-11-19(12-16-21)25(3,4)20-13-17-22(18-14-20)31-27(7,8)24(29)10-2/h9-18H,1-2H2,3-8H3.
What are the key properties of 4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one?
4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one has a molecular weight of 420.55 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 4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one is sourced from PubChem (CID 141088835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).