[4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate

C37H28F4O6 — CID 58480264

IUPAC[4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(COC(=O)C=C)c4ccccc34)c(C)c2)c2ccccc12
InChIInChI=1S/C37H28F4O6/c1-4-34(42)44-21-24-14-17-31(29-12-8-6-10-27(24)29)36(38,39)46-26-16-19-33(23(3)20-26)47-37(40,41)32-18-15-25(22-45-35(43)5-2)28-11-7-9-13-30(28)32/h4-20H,1-2,21-22H2,3H3
InChIKeyMAQKQPDUIJYKNG-UHFFFAOYSA-N
MW644.62 g/mol
LogP9.02
Rot. Bonds12

About [4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate

[4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate (PubChem CID 58480264) has the molecular formula C37H28F4O6 and a molecular weight of 644.62 g/mol. Its IUPAC name is [4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate
PubChem CID58480264
Molecular FormulaC37H28F4O6
Molecular Weight644.62 g/mol
Exact Mass644.18
IUPAC Name[4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(COC(=O)C=C)c4ccccc34)c(C)c2)c2ccccc12
InChIInChI=1S/C37H28F4O6/c1-4-34(42)44-21-24-14-17-31(29-12-8-6-10-27(24)29)36(38,39)46-26-16-19-33(23(3)20-26)47-37(40,41)32-18-15-25(22-45-35(43)5-2)28-11-7-9-13-30(28)32/h4-20H,1-2,21-22H2,3H3
InChIKeyMAQKQPDUIJYKNG-UHFFFAOYSA-N
XLogP9.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.62
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate with MolForge

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Related Compounds

[4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane
CID 123400778
[4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane
CID 123420618
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
(2-fluorophenyl)methyl prop-2-enoate
CID 66714923
1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one
CID 58480254
[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate
CID 89408495
[2-(aminomethyl)phenyl]methyl prop-2-enoate
CID 174585354
CID 169031580
CID 169031580
1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one
CID 59695866
[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate
CID 126680865
CID 174996513
CID 174996513
2-(2,4-dimethylphenoxy)ethyl prop-2-enoate
CID 58160672

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate?
The IUPAC name of [4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate (CID 58480264) is [4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate.
What is the SMILES notation for [4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate?
The canonical SMILES for [4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(COC(=O)C=C)c4ccccc34)c(C)c2)c2ccccc12.
What is the InChIKey of [4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate?
The InChIKey is MAQKQPDUIJYKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F4O6/c1-4-34(42)44-21-24-14-17-31(29-12-8-6-10-27(24)29)36(38,39)46-26-16-19-33(23(3)20-26)47-37(40,41)32-18-15-25(22-45-35(43)5-2)28-11-7-9-13-30(28)32/h4-20H,1-2,21-22H2,3H3.
What are the key properties of [4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate?
[4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate has a molecular weight of 644.62 g/mol, XLogP of 9.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate is sourced from PubChem (CID 58480264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).