4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate

C27H29N3O7 — CID 118672397

IUPAC4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1nc(OCCCCOC(=O)C=C)nc(Oc2cccc3ccccc23)n1
InChIInChI=1S/C27H29N3O7/c1-3-23(31)33-16-7-9-18-35-25-28-26(36-19-10-8-17-34-24(32)4-2)30-27(29-25)37-22-15-11-13-20-12-5-6-14-21(20)22/h3-6,11-15H,1-2,7-10,16-19H2
InChIKeyNGUXHQBFUMYMRO-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.59
Rot. Bonds16

About 4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate

4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate (PubChem CID 118672397) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is 4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate
PubChem CID118672397
Molecular FormulaC27H29N3O7
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1nc(OCCCCOC(=O)C=C)nc(Oc2cccc3ccccc23)n1
InChIInChI=1S/C27H29N3O7/c1-3-23(31)33-16-7-9-18-35-25-28-26(36-19-10-8-17-34-24(32)4-2)30-27(29-25)37-22-15-11-13-20-12-5-6-14-21(20)22/h3-6,11-15H,1-2,7-10,16-19H2
InChIKeyNGUXHQBFUMYMRO-UHFFFAOYSA-N
XLogP4.59
TPSA118.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(1-formylnaphthalen-2-yl)oxyhexyl prop-2-enoate
CID 20798470
naphthalen-1-yl prop-2-enoate
CID 10192638
4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutyl prop-2-enoate
CID 22913120
3-[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]propyl prop-2-enoate
CID 158251323
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-1-yloxyhex-1-en-3-one
CID 134187093
2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate
CID 121373988
2-[4-[3-[3-[4-(2-prop-2-enoyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]naphthalen-2-yl]naphthalen-1-yl]oxyethyl prop-2-enoate
CID 118232952
3-(2-acetylphenoxy)propyl prop-2-enoate
CID 142301416
2-naphthalen-1-ylsulfanylethyl prop-2-enoate
CID 57077168
6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769

Frequently Asked Questions

What is the IUPAC name of 4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate?
The IUPAC name of 4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate (CID 118672397) is 4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate?
The canonical SMILES for 4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1nc(OCCCCOC(=O)C=C)nc(Oc2cccc3ccccc23)n1.
What is the InChIKey of 4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate?
The InChIKey is NGUXHQBFUMYMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7/c1-3-23(31)33-16-7-9-18-35-25-28-26(36-19-10-8-17-34-24(32)4-2)30-27(29-25)37-22-15-11-13-20-12-5-6-14-21(20)22/h3-6,11-15H,1-2,7-10,16-19H2.
What are the key properties of 4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate?
4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate has a molecular weight of 507.54 g/mol, XLogP of 4.59, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate is sourced from PubChem (CID 118672397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).