naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate

C33H19FO5 — CID 174478556

IUPACnaphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate
SMILESO=C(OC(=O)c1c(OC(=O)c2cccc3ccccc23)cc(F)c2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C33H19FO5/c34-28-19-29(38-31(35)26-17-7-11-20-9-1-3-13-22(20)26)30(25-16-6-5-15-24(25)28)33(37)39-32(36)27-18-8-12-21-10-2-4-14-23(21)27/h1-19H
InChIKeyJMBPXOCZDCAWJM-UHFFFAOYSA-N
MW514.51 g/mol
LogP7.50
Rot. Bonds4

About naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate

naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate (PubChem CID 174478556) has the molecular formula C33H19FO5 and a molecular weight of 514.51 g/mol. Its IUPAC name is naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate.

Molecular Properties

Compound Namenaphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate
PubChem CID174478556
Molecular FormulaC33H19FO5
Molecular Weight514.51 g/mol
Exact Mass514.12
IUPAC Namenaphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate
SMILESO=C(OC(=O)c1c(OC(=O)c2cccc3ccccc23)cc(F)c2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C33H19FO5/c34-28-19-29(38-31(35)26-17-7-11-20-9-1-3-13-22(20)26)30(25-16-6-5-15-24(25)28)33(37)39-32(36)27-18-8-12-21-10-2-4-14-23(21)27/h1-19H
InChIKeyJMBPXOCZDCAWJM-UHFFFAOYSA-N
XLogP7.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate
CID 174478555
2-(naphthalene-1-carbonyloxy)benzoic acid
CID 54147008
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
(8-benzoyloxynaphthalen-1-yl) naphthalene-1-carboxylate
CID 175286070
(2,4,6-tribromophenyl) naphthalene-1-carboxylate
CID 4586991
naphthalene-1-carbonyl 5-aminonaphthalene-1-carboxylate
CID 174648773
(2-phenylphenyl) naphthalene-1-carboxylate
CID 91722072
[5-chloro-2-(naphthalene-1-carbonyloxy)-4-pyridinyl] naphthalene-1-carboxylate
CID 14049610
magnesium;hydride;naphthalene-1-carboperoxoic acid
CID 175368397
(3-methylbenzoyl) naphthalene-1-carboxylate
CID 87635030
[(E)-2-(naphthalene-1-carbonyloxy)-1,2-diphenylethenyl] naphthalene-1-carboxylate
CID 134263043
naphthalen-1-yl 2-hydroxybenzoate
CID 504536

Frequently Asked Questions

What is the IUPAC name of naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate?
The IUPAC name of naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate (CID 174478556) is naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate.
What is the SMILES notation for naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate?
The canonical SMILES for naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate is O=C(OC(=O)c1c(OC(=O)c2cccc3ccccc23)cc(F)c2ccccc12)c1cccc2ccccc12.
What is the InChIKey of naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate?
The InChIKey is JMBPXOCZDCAWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19FO5/c34-28-19-29(38-31(35)26-17-7-11-20-9-1-3-13-22(20)26)30(25-16-6-5-15-24(25)28)33(37)39-32(36)27-18-8-12-21-10-2-4-14-23(21)27/h1-19H.
What are the key properties of naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate?
naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate has a molecular weight of 514.51 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate is sourced from PubChem (CID 174478556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).