[6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate

C28H24O4 — CID 58471620

IUPAC[6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC#Cc1ccc(-c2ccc3cc(OCOC(=O)C(=C)C)ccc3c2)cc1
InChIInChI=1S/C28H24O4/c1-19(2)27(29)7-5-6-21-8-10-22(11-9-21)23-12-13-25-17-26(15-14-24(25)16-23)31-18-32-28(30)20(3)4/h8-17H,1,3,7,18H2,2,4H3
InChIKeyZQGWQQNDUAKYKV-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.85
Rot. Bonds7

About [6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate

[6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate (PubChem CID 58471620) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is [6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate
PubChem CID58471620
Molecular FormulaC28H24O4
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Name[6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC#Cc1ccc(-c2ccc3cc(OCOC(=O)C(=C)C)ccc3c2)cc1
InChIInChI=1S/C28H24O4/c1-19(2)27(29)7-5-6-21-8-10-22(11-9-21)23-12-13-25-17-26(15-14-24(25)16-23)31-18-32-28(30)20(3)4/h8-17H,1,3,7,18H2,2,4H3
InChIKeyZQGWQQNDUAKYKV-UHFFFAOYSA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[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
[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate
CID 58471478
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 158166257
[6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 58471467
[4-[2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethynyl]phenyl]methoxymethyl 2-methylprop-2-enoate
CID 58471671
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360270
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(2-methylprop-2-enoyloxymethyl)phenyl] 6-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(2-methylprop-2-enoyloxymethyl)phenyl] 6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate;[4-(prop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(prop-2-enoyloxymethyl)phenyl] 6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate;[4-(prop-2-enoyloxymethyl)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate
CID 157198874
4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate
CID 123158017
[(E)-2-[6-(3-methyl-2-oxobut-3-enoxy)naphthalen-2-yl]ethenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 89210884
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
[2-(hydroxymethyl)-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 58471412
ethane;methane;phenoxymethyl 2-methylprop-2-enoate
CID 161278326

Frequently Asked Questions

What is the IUPAC name of [6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate?
The IUPAC name of [6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate (CID 58471620) is [6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate.
What is the SMILES notation for [6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate?
The canonical SMILES for [6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate is C=C(C)C(=O)CC#Cc1ccc(-c2ccc3cc(OCOC(=O)C(=C)C)ccc3c2)cc1.
What is the InChIKey of [6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate?
The InChIKey is ZQGWQQNDUAKYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O4/c1-19(2)27(29)7-5-6-21-8-10-22(11-9-21)23-12-13-25-17-26(15-14-24(25)16-23)31-18-32-28(30)20(3)4/h8-17H,1,3,7,18H2,2,4H3.
What are the key properties of [6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate?
[6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate has a molecular weight of 424.50 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate is sourced from PubChem (CID 58471620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).