(4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate

C22H15FO6 — CID 134189637

IUPAC(4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate
SMILESC=C(F)C(=O)Oc1ccc2cc(C(=O)Oc3ccc(C=O)cc3OC)ccc2c1
InChIInChI=1S/C22H15FO6/c1-13(23)21(25)28-18-7-6-15-10-17(5-4-16(15)11-18)22(26)29-19-8-3-14(12-24)9-20(19)27-2/h3-12H,1H2,2H3
InChIKeyCACLYSYBTOQDIM-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.27
Rot. Bonds6

About (4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate

(4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate (PubChem CID 134189637) has the molecular formula C22H15FO6 and a molecular weight of 394.35 g/mol. Its IUPAC name is (4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate
PubChem CID134189637
Molecular FormulaC22H15FO6
Molecular Weight394.35 g/mol
Exact Mass394.09
IUPAC Name(4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate
SMILESC=C(F)C(=O)Oc1ccc2cc(C(=O)Oc3ccc(C=O)cc3OC)ccc2c1
InChIInChI=1S/C22H15FO6/c1-13(23)21(25)28-18-7-6-15-10-17(5-4-16(15)11-18)22(26)29-19-8-3-14(12-24)9-20(19)27-2/h3-12H,1H2,2H3
InChIKeyCACLYSYBTOQDIM-UHFFFAOYSA-N
XLogP4.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
[2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 154387722
(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175007012
(3-formylphenyl) 3,4-dimethoxybenzoate
CID 40560630
[3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate
CID 59181128
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
CID 820014
(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate
CID 820017
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
(2-chloro-4-formylphenyl) naphthalene-2-carboxylate
CID 804637
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
[2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] naphthalene-2-carboxylate
CID 20982245

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate?
The IUPAC name of (4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate (CID 134189637) is (4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for (4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate?
The canonical SMILES for (4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate is C=C(F)C(=O)Oc1ccc2cc(C(=O)Oc3ccc(C=O)cc3OC)ccc2c1.
What is the InChIKey of (4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate?
The InChIKey is CACLYSYBTOQDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FO6/c1-13(23)21(25)28-18-7-6-15-10-17(5-4-16(15)11-18)22(26)29-19-8-3-14(12-24)9-20(19)27-2/h3-12H,1H2,2H3.
What are the key properties of (4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate?
(4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate has a molecular weight of 394.35 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 134189637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).