(2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate

C26H20O5 — CID 23012019

IUPAC(2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate
SMILESO=Cc1ccc2ccccc2c1OC(=O)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C26H20O5/c27-18-21-11-10-19-6-4-5-9-24(19)25(21)31-26(28)20-12-14-23(15-13-20)30-17-16-29-22-7-2-1-3-8-22/h1-15,18H,16-17H2
InChIKeySPSAKNZHVFXWPD-UHFFFAOYSA-N
MW412.44 g/mol
LogP5.33
Rot. Bonds8

About (2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate

(2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate (PubChem CID 23012019) has the molecular formula C26H20O5 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name(2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate
PubChem CID23012019
Molecular FormulaC26H20O5
Molecular Weight412.44 g/mol
Exact Mass412.13
IUPAC Name(2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate
SMILESO=Cc1ccc2ccccc2c1OC(=O)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C26H20O5/c27-18-21-11-10-19-6-4-5-9-24(19)25(21)31-26(28)20-12-14-23(15-13-20)30-17-16-29-22-7-2-1-3-8-22/h1-15,18H,16-17H2
InChIKeySPSAKNZHVFXWPD-UHFFFAOYSA-N
XLogP5.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-formylnaphthalen-1-yl) 4-ethoxybenzoate
CID 23011341
[1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate
CID 158022369
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
naphthalen-2-yl 4-(2-phenylethoxy)benzoate
CID 23012279
(2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate
CID 23013192
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate
CID 66847564
(1-formylnaphthalen-2-yl) 4-methoxybenzoate
CID 4778907
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161

Frequently Asked Questions

What is the IUPAC name of (2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate?
The IUPAC name of (2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate (CID 23012019) is (2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for (2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate?
The canonical SMILES for (2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate is O=Cc1ccc2ccccc2c1OC(=O)c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of (2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate?
The InChIKey is SPSAKNZHVFXWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O5/c27-18-21-11-10-19-6-4-5-9-24(19)25(21)31-26(28)20-12-14-23(15-13-20)30-17-16-29-22-7-2-1-3-8-22/h1-15,18H,16-17H2.
What are the key properties of (2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate?
(2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate has a molecular weight of 412.44 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 23012019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).