methyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate

C23H19NO2 — CID 174452951

IUPACmethyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2cccc3c2ccc2ccccc23)cc1
InChIInChI=1S/C23H19NO2/c1-26-23(25)15-16-9-12-18(13-10-16)24-22-8-4-7-20-19-6-3-2-5-17(19)11-14-21(20)22/h2-14,24H,15H2,1H3
InChIKeyYKLPKYZSPKAEIT-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.45
Rot. Bonds4

About methyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate

methyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate (PubChem CID 174452951) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate
PubChem CID174452951
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Namemethyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2cccc3c2ccc2ccccc23)cc1
InChIInChI=1S/C23H19NO2/c1-26-23(25)15-16-9-12-18(13-10-16)24-22-8-4-7-20-19-6-3-2-5-17(19)11-14-21(20)22/h2-14,24H,15H2,1H3
InChIKeyYKLPKYZSPKAEIT-UHFFFAOYSA-N
XLogP5.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate (CID 174452951) is methyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate is COC(=O)Cc1ccc(Nc2cccc3c2ccc2ccccc23)cc1.
What is the InChIKey of methyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate?
The InChIKey is YKLPKYZSPKAEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2/c1-26-23(25)15-16-9-12-18(13-10-16)24-22-8-4-7-20-19-6-3-2-5-17(19)11-14-21(20)22/h2-14,24H,15H2,1H3.
What are the key properties of methyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate?
methyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate has a molecular weight of 341.41 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(phenanthren-1-ylamino)phenyl]acetate is sourced from PubChem (CID 174452951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).