(3-methylbenzoyl) naphthalene-1-carboxylate

C19H14O3 — CID 87635030

IUPAC(3-methylbenzoyl) naphthalene-1-carboxylate
SMILESCc1cccc(C(=O)OC(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C19H14O3/c1-13-6-4-9-15(12-13)18(20)22-19(21)17-11-5-8-14-7-2-3-10-16(14)17/h2-12H,1H3
InChIKeyRHFGNPUUHVTXIM-UHFFFAOYSA-N
MW290.32 g/mol
LogP4.15
Rot. Bonds2

About (3-methylbenzoyl) naphthalene-1-carboxylate

(3-methylbenzoyl) naphthalene-1-carboxylate (PubChem CID 87635030) has the molecular formula C19H14O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (3-methylbenzoyl) naphthalene-1-carboxylate.

Molecular Properties

Compound Name(3-methylbenzoyl) naphthalene-1-carboxylate
PubChem CID87635030
Molecular FormulaC19H14O3
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Name(3-methylbenzoyl) naphthalene-1-carboxylate
SMILESCc1cccc(C(=O)OC(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C19H14O3/c1-13-6-4-9-15(12-13)18(20)22-19(21)17-11-5-8-14-7-2-3-10-16(14)17/h2-12H,1H3
InChIKeyRHFGNPUUHVTXIM-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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
[4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate
CID 88677057
butanoyl 3-methylbenzoate
CID 174819018
(3-methylbenzoyl) 5-bromo-2-hydroxybenzoate
CID 88725286
naphthalene-1-carbonyl 5-aminonaphthalene-1-carboxylate
CID 174648773
(2S,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid
CID 126386062
1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate
CID 88527095
(3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate
CID 171478324
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
(2-methylnaphthalen-1-yl)-(3-methylphenyl)methanone
CID 12536557

Frequently Asked Questions

What is the IUPAC name of (3-methylbenzoyl) naphthalene-1-carboxylate?
The IUPAC name of (3-methylbenzoyl) naphthalene-1-carboxylate (CID 87635030) is (3-methylbenzoyl) naphthalene-1-carboxylate.
What is the SMILES notation for (3-methylbenzoyl) naphthalene-1-carboxylate?
The canonical SMILES for (3-methylbenzoyl) naphthalene-1-carboxylate is Cc1cccc(C(=O)OC(=O)c2cccc3ccccc23)c1.
What is the InChIKey of (3-methylbenzoyl) naphthalene-1-carboxylate?
The InChIKey is RHFGNPUUHVTXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O3/c1-13-6-4-9-15(12-13)18(20)22-19(21)17-11-5-8-14-7-2-3-10-16(14)17/h2-12H,1H3.
What are the key properties of (3-methylbenzoyl) naphthalene-1-carboxylate?
(3-methylbenzoyl) naphthalene-1-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylbenzoyl) naphthalene-1-carboxylate is sourced from PubChem (CID 87635030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).