[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate

C30H28O5 — CID 89210906

IUPAC[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate
SMILESC=C(C)C(=O)Cc1ccc(/C=C(\C)C(=O)Oc2ccc3cc(COC(=O)C(=C)C)ccc3c2)cc1
InChIInChI=1S/C30H28O5/c1-19(2)28(31)16-23-8-6-22(7-9-23)14-21(5)30(33)35-27-13-12-25-15-24(10-11-26(25)17-27)18-34-29(32)20(3)4/h6-15,17H,1,3,16,18H2,2,4-5H3/b21-14+
InChIKeyGVRAPXYWHWTLHB-KGENOOAVSA-N
MW468.55 g/mol
LogP6.16
Rot. Bonds9

About [6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate

[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate (PubChem CID 89210906) has the molecular formula C30H28O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is [6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate
PubChem CID89210906
Molecular FormulaC30H28O5
Molecular Weight468.55 g/mol
Exact Mass468.19
IUPAC Name[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate
SMILESC=C(C)C(=O)Cc1ccc(/C=C(\C)C(=O)Oc2ccc3cc(COC(=O)C(=C)C)ccc3c2)cc1
InChIInChI=1S/C30H28O5/c1-19(2)28(31)16-23-8-6-22(7-9-23)14-21(5)30(33)35-27-13-12-25-15-24(10-11-26(25)17-27)18-34-29(32)20(3)4/h6-15,17H,1,3,16,18H2,2,4-5H3/b21-14+
InChIKeyGVRAPXYWHWTLHB-KGENOOAVSA-N
XLogP6.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-prop-2-enoyloxynaphthalen-2-yl)methyl 2-methylprop-2-enoate
CID 91028345
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]methyl 2-methylprop-2-enoate
CID 88614619
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 14047796
[7-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 139921074
(6-hydroxynaphthalen-2-yl)methyl 2-methylprop-2-enoate;yttrium
CID 59524611
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methyl prop-2-enoate;[4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 161314193
[6-(prop-2-enoyloxymethyl)naphthalen-2-yl] 2,3-difluoro-4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 58471503
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-(2-methylprop-2-enoyloxymethyl)naphthalene-2-carboxylate
CID 58471446
[4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 68642334
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
(3-naphthalen-2-yloxyphenyl)methyl 2-methylprop-2-enoate
CID 142524657
[4-[3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-enoyloxy]phenyl] 2-methylprop-2-enoate
CID 123192484

Frequently Asked Questions

What is the IUPAC name of [6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate?
The IUPAC name of [6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate (CID 89210906) is [6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate.
What is the SMILES notation for [6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate?
The canonical SMILES for [6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate is C=C(C)C(=O)Cc1ccc(/C=C(\C)C(=O)Oc2ccc3cc(COC(=O)C(=C)C)ccc3c2)cc1.
What is the InChIKey of [6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate?
The InChIKey is GVRAPXYWHWTLHB-KGENOOAVSA-N. The full InChI is InChI=1S/C30H28O5/c1-19(2)28(31)16-23-8-6-22(7-9-23)14-21(5)30(33)35-27-13-12-25-15-24(10-11-26(25)17-27)18-34-29(32)20(3)4/h6-15,17H,1,3,16,18H2,2,4-5H3/b21-14+.
What are the key properties of [6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate?
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate has a molecular weight of 468.55 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl] (E)-2-methyl-3-[4-(3-methyl-2-oxobut-3-enyl)phenyl]prop-2-enoate is sourced from PubChem (CID 89210906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).