[4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate

C27H24O7 — CID 58471622

IUPAC[4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate
SMILESC=CC(=O)CC#Cc1ccc(C(=O)Oc2ccc(CCC(=O)OCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C27H24O7/c1-4-23(28)7-5-6-20-8-13-22(14-9-20)27(31)34-24-15-10-21(11-16-24)12-17-25(29)32-18-33-26(30)19(2)3/h4,8-11,13-16H,1-2,7,12,17-18H2,3H3
InChIKeyQJCRUWYJXAZRBW-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.96
Rot. Bonds10

About [4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate

[4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate (PubChem CID 58471622) has the molecular formula C27H24O7 and a molecular weight of 460.48 g/mol. Its IUPAC name is [4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate.

Molecular Properties

Compound Name[4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate
PubChem CID58471622
Molecular FormulaC27H24O7
Molecular Weight460.48 g/mol
Exact Mass460.15
IUPAC Name[4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate
SMILESC=CC(=O)CC#Cc1ccc(C(=O)Oc2ccc(CCC(=O)OCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C27H24O7/c1-4-23(28)7-5-6-20-8-13-22(14-9-20)27(31)34-24-15-10-21(11-16-24)12-17-25(29)32-18-33-26(30)19(2)3/h4,8-11,13-16H,1-2,7,12,17-18H2,3H3
InChIKeyQJCRUWYJXAZRBW-UHFFFAOYSA-N
XLogP3.96
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 130417195
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 155219793
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 22976565
(4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate
CID 58987380
[4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 58370813
[6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate;[4-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]phenyl]methoxymethyl 2-methylprop-2-enoate;[(E)-3-[4-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]phenyl]prop-2-enoyl]oxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl 4-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]benzoate;[6-[4-(4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl prop-2-enoate;prop-2-enoyloxymethyl 4-[4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate;prop-2-enoyloxymethyl (E)-3-[4-[4-(4-oxohex-5-en-1-ynyl)phenyl]phenyl]prop-2-enoate
CID 161400557
[2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate
CID 58471607
[4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
CID 160947336
4-O-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxyfluoren-2-yl] 1-O-(prop-2-enoyloxymethyl) benzene-1,4-dicarboxylate;[9,9-dimethyl-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyfluoren-2-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[9,9-dimethyl-7-[3-[4-(prop-2-enoyloxymethoxycarbonyloxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(prop-2-enoyloxymethoxycarbonyloxy)phenyl]propanoate;[9,9-dimethyl-7-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate;[7-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate;[7-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate
CID 158781796
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
ethane;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate;bis(2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate);[4-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]phenyl] 2-methylprop-2-enoate;2-[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate;(4-prop-2-enoyloxyphenyl) 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 161020570

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate?
The IUPAC name of [4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate (CID 58471622) is [4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate.
What is the SMILES notation for [4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate?
The canonical SMILES for [4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate is C=CC(=O)CC#Cc1ccc(C(=O)Oc2ccc(CCC(=O)OCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate?
The InChIKey is QJCRUWYJXAZRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O7/c1-4-23(28)7-5-6-20-8-13-22(14-9-20)27(31)34-24-15-10-21(11-16-24)12-17-25(29)32-18-33-26(30)19(2)3/h4,8-11,13-16H,1-2,7,12,17-18H2,3H3.
What are the key properties of [4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate?
[4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate has a molecular weight of 460.48 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate is sourced from PubChem (CID 58471622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).