3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate

C40H37FO6 — CID 145389582

IUPAC3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(OOc2ccc(-c3ccc(-c4ccc5cc(OCCC/C=C/C)ccc5c4)cc3)cc2F)cc1
InChIInChI=1S/C40H37FO6/c1-3-5-6-7-23-44-37-17-15-32-26-31(13-14-33(32)27-37)29-9-11-30(12-10-29)34-16-22-39(38(41)28-34)47-46-36-20-18-35(19-21-36)43-24-8-25-45-40(42)4-2/h3-5,9-22,26-28H,2,6-8,23-25H2,1H3/b5-3+
InChIKeyYTVSFIIGBCOEGJ-HWKANZROSA-N
MW632.73 g/mol
LogP9.92
Rot. Bonds16

About 3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate

3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate (PubChem CID 145389582) has the molecular formula C40H37FO6 and a molecular weight of 632.73 g/mol. Its IUPAC name is 3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate
PubChem CID145389582
Molecular FormulaC40H37FO6
Molecular Weight632.73 g/mol
Exact Mass632.26
IUPAC Name3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(OOc2ccc(-c3ccc(-c4ccc5cc(OCCC/C=C/C)ccc5c4)cc3)cc2F)cc1
InChIInChI=1S/C40H37FO6/c1-3-5-6-7-23-44-37-17-15-32-26-31(13-14-33(32)27-37)29-9-11-30(12-10-29)34-16-22-39(38(41)28-34)47-46-36-20-18-35(19-21-36)43-24-8-25-45-40(42)4-2/h3-5,9-22,26-28H,2,6-8,23-25H2,1H3/b5-3+
InChIKeyYTVSFIIGBCOEGJ-HWKANZROSA-N
XLogP9.92
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate
CID 54164163
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate
CID 163946248
6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20724364
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
CID 54012328
dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate
CID 158543500
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090
1-ethoxy-2-fluoro-4-[4-(4-pent-4-enoxyphenyl)phenyl]benzene
CID 69031311

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate?
The IUPAC name of 3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate (CID 145389582) is 3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(OOc2ccc(-c3ccc(-c4ccc5cc(OCCC/C=C/C)ccc5c4)cc3)cc2F)cc1.
What is the InChIKey of 3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate?
The InChIKey is YTVSFIIGBCOEGJ-HWKANZROSA-N. The full InChI is InChI=1S/C40H37FO6/c1-3-5-6-7-23-44-37-17-15-32-26-31(13-14-33(32)27-37)29-9-11-30(12-10-29)34-16-22-39(38(41)28-34)47-46-36-20-18-35(19-21-36)43-24-8-25-45-40(42)4-2/h3-5,9-22,26-28H,2,6-8,23-25H2,1H3/b5-3+.
What are the key properties of 3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate?
3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate has a molecular weight of 632.73 g/mol, XLogP of 9.92, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-fluoro-4-[4-[6-[(E)-hex-4-enoxy]naphthalen-2-yl]phenyl]phenyl]peroxyphenoxy]propyl prop-2-enoate is sourced from PubChem (CID 145389582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).