5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine

C27H31N2O2P — CID 91539645

IUPAC5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine
SMILESCCc1nc2cc(C)ccc2c2cc(CCc3ccc(OP(C)(=O)CC)cc3C)cnc12
InChIInChI=1S/C27H31N2O2P/c1-6-25-27-24(23-13-8-18(3)14-26(23)29-25)16-20(17-28-27)9-10-21-11-12-22(15-19(21)4)31-32(5,30)7-2/h8,11-17H,6-7,9-10H2,1-5H3
InChIKeyXEUZUCRISYKTCF-UHFFFAOYSA-N
MW446.53 g/mol
LogP7.05
Rot. Bonds7

About 5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine

5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine (PubChem CID 91539645) has the molecular formula C27H31N2O2P and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine.

Molecular Properties

Compound Name5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine
PubChem CID91539645
Molecular FormulaC27H31N2O2P
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine
SMILESCCc1nc2cc(C)ccc2c2cc(CCc3ccc(OP(C)(=O)CC)cc3C)cnc12
InChIInChI=1S/C27H31N2O2P/c1-6-25-27-24(23-13-8-18(3)14-26(23)29-25)16-20(17-28-27)9-10-21-11-12-22(15-19(21)4)31-32(5,30)7-2/h8,11-17H,6-7,9-10H2,1-5H3
InChIKeyXEUZUCRISYKTCF-UHFFFAOYSA-N
XLogP7.05
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine?
The IUPAC name of 5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine (CID 91539645) is 5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine.
What is the SMILES notation for 5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine?
The canonical SMILES for 5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine is CCc1nc2cc(C)ccc2c2cc(CCc3ccc(OP(C)(=O)CC)cc3C)cnc12.
What is the InChIKey of 5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine?
The InChIKey is XEUZUCRISYKTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O2P/c1-6-25-27-24(23-13-8-18(3)14-26(23)29-25)16-20(17-28-27)9-10-21-11-12-22(15-19(21)4)31-32(5,30)7-2/h8,11-17H,6-7,9-10H2,1-5H3.
What are the key properties of 5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine?
5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine has a molecular weight of 446.53 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine is sourced from PubChem (CID 91539645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).