2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol

C25H23ClN2O2 — CID 136781639

About 2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol

2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol (PubChem CID 136781639) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol
• PubChem CID: 136781639
• Molecular Formula: C25H23ClN2O2
• Molecular Weight: 418.92 g/mol
• Exact Mass: 418.14
• IUPAC Name: 2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol
• SMILES: CCN1CCc2c(c(-c3cc(Cl)c(O)c(OC)c3)nc3ccc4ccccc4c23)C1
• InChI: InChI=1S/C25H23ClN2O2/c1-3-28-11-10-18-19(14-28)24(16-12-20(26)25(29)22(13-16)30-2)27-21-9-8-15-6-4-5-7-17(15)23(18)21/h4-9,12-13,29H,3,10-11,14H2,1-2H3
• InChIKey: ZRCGVVKWWUOIOO-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.92
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol?

The IUPAC name of 2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol (CID 136781639) is 2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol.

What is the SMILES notation for 2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol?

The canonical SMILES for 2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol is CCN1CCc2c(c(-c3cc(Cl)c(O)c(OC)c3)nc3ccc4ccccc4c23)C1.

What is the InChIKey of 2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol?

The InChIKey is ZRCGVVKWWUOIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-3-28-11-10-18-19(14-28)24(16-12-20(26)25(29)22(13-16)30-2)27-21-9-8-15-6-4-5-7-17(15)23(18)21/h4-9,12-13,29H,3,10-11,14H2,1-2H3.

What are the key properties of 2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol?

2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol has a molecular weight of 418.92 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol is sourced from PubChem (CID 136781639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).