phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate

C23H17NO4 — CID 8834290

IUPACphenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate
SMILESO=Cc1ccc(OCC(=O)OCc2nc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C23H17NO4/c25-13-16-9-11-17(12-10-16)27-15-23(26)28-14-22-20-7-2-1-5-18(20)19-6-3-4-8-21(19)24-22/h1-13H,14-15H2
InChIKeyWWWVMOXNKVVIIW-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.32
Rot. Bonds6

About phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate

phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate (PubChem CID 8834290) has the molecular formula C23H17NO4 and a molecular weight of 371.39 g/mol. Its IUPAC name is phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Namephenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate
PubChem CID8834290
Molecular FormulaC23H17NO4
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Namephenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate
SMILESO=Cc1ccc(OCC(=O)OCc2nc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C23H17NO4/c25-13-16-9-11-17(12-10-16)27-15-23(26)28-14-22-20-7-2-1-5-18(20)19-6-3-4-8-21(19)24-22/h1-13H,14-15H2
InChIKeyWWWVMOXNKVVIIW-UHFFFAOYSA-N
XLogP4.32
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

phenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate
CID 8007072
propyl 2-(4-formylphenoxy)acetate
CID 17245126
N-benzyl-2-(4-formylphenoxy)acetamide
CID 17201664
phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate
CID 8834090
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 4004655
(4-oxo-3H-quinazolin-2-yl)methyl 2-(4-chlorophenoxy)acetate
CID 135734857
4-aminophenol;2-(4-formylphenoxy)acetic acid
CID 88661366
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate
CID 135690708
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 4853451
(4-oxo-3H-quinazolin-2-yl)methyl 2-(4-anilinophenoxy)acetate
CID 135734764
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate
CID 9416576

Frequently Asked Questions

What is the IUPAC name of phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate?
The IUPAC name of phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate (CID 8834290) is phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate.
What is the SMILES notation for phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate?
The canonical SMILES for phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate is O=Cc1ccc(OCC(=O)OCc2nc3ccccc3c3ccccc23)cc1.
What is the InChIKey of phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate?
The InChIKey is WWWVMOXNKVVIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4/c25-13-16-9-11-17(12-10-16)27-15-23(26)28-14-22-20-7-2-1-5-18(20)19-6-3-4-8-21(19)24-22/h1-13H,14-15H2.
What are the key properties of phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate?
phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate has a molecular weight of 371.39 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 8834290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).