ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

C44H43N3O10 — CID 135553630

About ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (PubChem CID 135553630) has the molecular formula C44H43N3O10 and a molecular weight of 773.84 g/mol. Its IUPAC name is ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
• PubChem CID: 135553630
• Molecular Formula: C44H43N3O10
• Molecular Weight: 773.84 g/mol
• Exact Mass: 773.29
• IUPAC Name: ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
• SMILES: CCOC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)OCC)c4ccccc34)nc(-c3ccc(OC(C)C(=O)OCC)c4ccccc34)n2)c(O)c1
• InChI: InChI=1S/C44H43N3O10/c1-7-52-42(49)25(4)55-28-18-19-35(36(48)24-28)41-46-39(33-20-22-37(31-16-12-10-14-29(31)33)56-26(5)43(50)53-8-2)45-40(47-41)34-21-23-38(32-17-13-11-15-30(32)34)57-27(6)44(51)54-9-3/h10-27,48H,7-9H2,1-6H3
• InChIKey: XKKIFNMZMQQTML-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 165.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.84
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?

The IUPAC name of ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (CID 135553630) is ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.

What is the SMILES notation for ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?

The canonical SMILES for ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)OCC)c4ccccc34)nc(-c3ccc(OC(C)C(=O)OCC)c4ccccc34)n2)c(O)c1.

What is the InChIKey of ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?

The InChIKey is XKKIFNMZMQQTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N3O10/c1-7-52-42(49)25(4)55-28-18-19-35(36(48)24-28)41-46-39(33-20-22-37(31-16-12-10-14-29(31)33)56-26(5)43(50)53-8-2)45-40(47-41)34-21-23-38(32-17-13-11-15-30(32)34)57-27(6)44(51)54-9-3/h10-27,48H,7-9H2,1-6H3.

What are the key properties of ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?

ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate has a molecular weight of 773.84 g/mol, XLogP of 7.88, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is sourced from PubChem (CID 135553630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).