but-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate

C51H49F3O9 — CID 143714425

IUPACbut-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate
SMILESC=CC(=O)O/C=C/C=C/C=C/Oc1ccc2cc(C(=O)Oc3ccc(OCc4ccc5cc(OCCCCCCOC(=O)C=C)ccc5c4)c(C(F)(F)F)c3)ccc2c1.C=CCC
InChIInChI=1S/C47H41F3O9.C4H8/c1-3-44(51)56-25-11-7-5-9-23-54-39-19-17-34-27-33(13-14-36(34)29-39)32-58-43-22-21-41(31-42(43)47(48,49)50)59-46(53)38-16-15-37-30-40(20-18-35(37)28-38)55-24-10-6-8-12-26-57-45(52)4-2;1-3-4-2/h3-4,6,8,10,12-22,24,26-31H,1-2,5,7,9,11,23,25,32H2;3H,1,4H2,2H3/b8-6+,24-10+,26-12+;
InChIKeyMZJXZYHRJUVLPL-YINHSCROSA-N
MW862.94 g/mol
LogP12.75
Rot. Bonds21

About but-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate

but-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate (PubChem CID 143714425) has the molecular formula C51H49F3O9 and a molecular weight of 862.94 g/mol. Its IUPAC name is but-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate.

Molecular Properties

Compound Namebut-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate
PubChem CID143714425
Molecular FormulaC51H49F3O9
Molecular Weight862.94 g/mol
Exact Mass862.33
IUPAC Namebut-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate
SMILESC=CC(=O)O/C=C/C=C/C=C/Oc1ccc2cc(C(=O)Oc3ccc(OCc4ccc5cc(OCCCCCCOC(=O)C=C)ccc5c4)c(C(F)(F)F)c3)ccc2c1.C=CCC
InChIInChI=1S/C47H41F3O9.C4H8/c1-3-44(51)56-25-11-7-5-9-23-54-39-19-17-34-27-33(13-14-36(34)29-39)32-58-43-22-21-41(31-42(43)47(48,49)50)59-46(53)38-16-15-37-30-40(20-18-35(37)28-38)55-24-10-6-8-12-26-57-45(52)4-2;1-3-4-2/h3-4,6,8,10,12-22,24,26-31H,1-2,5,7,9,11,23,25,32H2;3H,1,4H2,2H3/b8-6+,24-10+,26-12+;
InChIKeyMZJXZYHRJUVLPL-YINHSCROSA-N
XLogP12.75
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.94
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze but-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate?
The IUPAC name of but-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate (CID 143714425) is but-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate.
What is the SMILES notation for but-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate?
The canonical SMILES for but-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate is C=CC(=O)O/C=C/C=C/C=C/Oc1ccc2cc(C(=O)Oc3ccc(OCc4ccc5cc(OCCCCCCOC(=O)C=C)ccc5c4)c(C(F)(F)F)c3)ccc2c1.C=CCC.
What is the InChIKey of but-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate?
The InChIKey is MZJXZYHRJUVLPL-YINHSCROSA-N. The full InChI is InChI=1S/C47H41F3O9.C4H8/c1-3-44(51)56-25-11-7-5-9-23-54-39-19-17-34-27-33(13-14-36(34)29-39)32-58-43-22-21-41(31-42(43)47(48,49)50)59-46(53)38-16-15-37-30-40(20-18-35(37)28-38)55-24-10-6-8-12-26-57-45(52)4-2;1-3-4-2/h3-4,6,8,10,12-22,24,26-31H,1-2,5,7,9,11,23,25,32H2;3H,1,4H2,2H3/b8-6+,24-10+,26-12+;.
What are the key properties of but-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate?
but-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate has a molecular weight of 862.94 g/mol, XLogP of 12.75, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;[4-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]methoxy]-3-(trifluoromethyl)phenyl] 6-[(1E,3E,5E)-6-prop-2-enoyloxyhexa-1,3,5-trienoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 143714425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).