3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate

C23H18O5 — CID 174507973

IUPAC3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate
SMILESC=C(C)C(=O)OC(=O)c1cccc(C(=O)Oc2cccc3ccccc23)c1C
InChIInChI=1S/C23H18O5/c1-14(2)21(24)28-23(26)18-12-7-11-17(15(18)3)22(25)27-20-13-6-9-16-8-4-5-10-19(16)20/h4-13H,1H2,2-3H3
InChIKeyKOXKSXLYYTVRRP-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.63
Rot. Bonds4

About 3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate

3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate (PubChem CID 174507973) has the molecular formula C23H18O5 and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate
PubChem CID174507973
Molecular FormulaC23H18O5
Molecular Weight374.39 g/mol
Exact Mass374.12
IUPAC Name3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate
SMILESC=C(C)C(=O)OC(=O)c1cccc(C(=O)Oc2cccc3ccccc23)c1C
InChIInChI=1S/C23H18O5/c1-14(2)21(24)28-23(26)18-12-7-11-17(15(18)3)22(25)27-20-13-6-9-16-8-4-5-10-19(16)20/h4-13H,1H2,2-3H3
InChIKeyKOXKSXLYYTVRRP-UHFFFAOYSA-N
XLogP4.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
naphthalen-1-yl 2-hydroxybenzoate
CID 504536
naphthalen-1-yl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174897814
naphthalen-1-yl 2-propan-2-yloxybenzoate
CID 23013102
dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate
CID 139985706
naphthalen-1-yl dibenzofuran-1-carboxylate
CID 134956412
2-(naphthalene-1-carbonyloxy)benzoic acid
CID 54147008
[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857
naphthalen-1-yl 2-methylpent-2-enoate
CID 174366930
(2-acetyloxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 150370008
1-O-(2-hydroxyethyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 57249723

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate (CID 174507973) is 3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate is C=C(C)C(=O)OC(=O)c1cccc(C(=O)Oc2cccc3ccccc23)c1C.
What is the InChIKey of 3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate?
The InChIKey is KOXKSXLYYTVRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5/c1-14(2)21(24)28-23(26)18-12-7-11-17(15(18)3)22(25)27-20-13-6-9-16-8-4-5-10-19(16)20/h4-13H,1H2,2-3H3.
What are the key properties of 3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate?
3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate has a molecular weight of 374.39 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 174507973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).