2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate

C46H31FO8 — CID 174478555

IUPAC2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate
SMILESCCOc1ccc2ccccc2c1C(=O)O.O=C(OC(=O)c1c(OC(=O)c2cccc3ccccc23)cc(F)c2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C33H19FO5.C13H12O3/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;1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h1-19H;3-8H,2H2,1H3,(H,14,15)
InChIKeyXWEFDYIRMFXDON-UHFFFAOYSA-N
MW730.74 g/mol
LogP10.44
Rot. Bonds7

About 2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate

2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate (PubChem CID 174478555) has the molecular formula C46H31FO8 and a molecular weight of 730.74 g/mol. Its IUPAC name is 2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate.

Molecular Properties

Compound Name2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate
PubChem CID174478555
Molecular FormulaC46H31FO8
Molecular Weight730.74 g/mol
Exact Mass730.20
IUPAC Name2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate
SMILESCCOc1ccc2ccccc2c1C(=O)O.O=C(OC(=O)c1c(OC(=O)c2cccc3ccccc23)cc(F)c2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C33H19FO5.C13H12O3/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;1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h1-19H;3-8H,2H2,1H3,(H,14,15)
InChIKeyXWEFDYIRMFXDON-UHFFFAOYSA-N
XLogP10.44
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.74
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate
CID 174478556
(4-ethoxynaphthalene-1-carbonyl) 4-ethoxynaphthalene-1-carboxylate
CID 88736257
2-(naphthalene-1-carbonyloxy)benzoic acid
CID 54147008
2-(1-hydroxynaphthalene-2-carbonyl)oxynaphthalene-1-carboxylic acid
CID 57145016
3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid
CID 170886868
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]naphthalene-1-carboxylic acid
CID 43505649
(2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate
CID 91689864
[4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 2349503
N-[amino(naphthalen-1-yl)methylidene]-3,4-diethoxybenzamide
CID 143910203
(8-benzoyloxynaphthalen-1-yl) naphthalene-1-carboxylate
CID 175286070
(1-formylnaphthalen-2-yl) 2-fluorobenzoate
CID 40567233
2-(2-amino-2-oxoethoxy)naphthalene-1-carboxylic acid
CID 964401

Frequently Asked Questions

What is the IUPAC name of 2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate?
The IUPAC name of 2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate (CID 174478555) is 2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate.
What is the SMILES notation for 2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate?
The canonical SMILES for 2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate is CCOc1ccc2ccccc2c1C(=O)O.O=C(OC(=O)c1c(OC(=O)c2cccc3ccccc23)cc(F)c2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate?
The InChIKey is XWEFDYIRMFXDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19FO5.C13H12O3/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;1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h1-19H;3-8H,2H2,1H3,(H,14,15).
What are the key properties of 2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate?
2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate has a molecular weight of 730.74 g/mol, XLogP of 10.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxynaphthalene-1-carboxylic acid;naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate is sourced from PubChem (CID 174478555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).