1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate

C28H18O6 — CID 88527095

IUPAC1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate
SMILESC=Cc1ccc(C(=O)OC(=O)c2ccccc2C(=O)OC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C28H18O6/c1-2-18-14-16-20(17-15-18)25(29)33-27(31)23-11-5-6-12-24(23)28(32)34-26(30)22-13-7-9-19-8-3-4-10-21(19)22/h2-17H,1H2
InChIKeyYFFVEZFCPYWJEP-UHFFFAOYSA-N
MW450.45 g/mol
LogP5.48
Rot. Bonds5

About 1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate

1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate (PubChem CID 88527095) has the molecular formula C28H18O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate
PubChem CID88527095
Molecular FormulaC28H18O6
Molecular Weight450.45 g/mol
Exact Mass450.11
IUPAC Name1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate
SMILESC=Cc1ccc(C(=O)OC(=O)c2ccccc2C(=O)OC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C28H18O6/c1-2-18-14-16-20(17-15-18)25(29)33-27(31)23-11-5-6-12-24(23)28(32)34-26(30)22-13-7-9-19-8-3-4-10-21(19)22/h2-17H,1H2
InChIKeyYFFVEZFCPYWJEP-UHFFFAOYSA-N
XLogP5.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methylbenzoyl) naphthalene-1-carboxylate
CID 87635030
[(E)-2-(naphthalene-1-carbonyloxy)-1,2-diphenylethenyl] naphthalene-1-carboxylate
CID 134263043
naphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate
CID 142058643
naphthalene-1-carbonyl 5-aminonaphthalene-1-carboxylate
CID 174648773
4-[2-(4-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57485280
[4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate
CID 88677057
(Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid
CID 83954143
bromo naphthalene-1-carboxylate
CID 68796403
(4-ethenylbenzoyl) 3-propan-2-ylbenzoate
CID 163394036
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
1-naphthalen-1-ylbut-3-en-1-one
CID 11030731
magnesium;hydride;naphthalene-1-carboperoxoic acid
CID 175368397

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate (CID 88527095) is 1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate is C=Cc1ccc(C(=O)OC(=O)c2ccccc2C(=O)OC(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of 1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate?
The InChIKey is YFFVEZFCPYWJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O6/c1-2-18-14-16-20(17-15-18)25(29)33-27(31)23-11-5-6-12-24(23)28(32)34-26(30)22-13-7-9-19-8-3-4-10-21(19)22/h2-17H,1H2.
What are the key properties of 1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate?
1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate has a molecular weight of 450.45 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 88527095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).