3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate

C28H29FO6 — CID 54164163

IUPAC3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate
SMILESC=CCOOCCCOc1ccc(-c2ccc3cc(OCCCOC(=O)C=C)ccc3c2)c(F)c1
InChIInChI=1S/C28H29FO6/c1-3-13-34-35-17-6-15-32-25-11-12-26(27(29)20-25)23-8-7-22-19-24(10-9-21(22)18-23)31-14-5-16-33-28(30)4-2/h3-4,7-12,18-20H,1-2,5-6,13-17H2
InChIKeyOQMKRXDYDADXJZ-UHFFFAOYSA-N
MW480.53 g/mol
LogP6.05
Rot. Bonds15

About 3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate

3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate (PubChem CID 54164163) has the molecular formula C28H29FO6 and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate.

Molecular Properties

Compound Name3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate
PubChem CID54164163
Molecular FormulaC28H29FO6
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate
SMILESC=CCOOCCCOc1ccc(-c2ccc3cc(OCCCOC(=O)C=C)ccc3c2)c(F)c1
InChIInChI=1S/C28H29FO6/c1-3-13-34-35-17-6-15-32-25-11-12-26(27(29)20-25)23-8-7-22-19-24(10-9-21(22)18-23)31-14-5-16-33-28(30)4-2/h3-4,7-12,18-20H,1-2,5-6,13-17H2
InChIKeyOQMKRXDYDADXJZ-UHFFFAOYSA-N
XLogP6.05
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 56.05
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

Ethyl 3-oxo-3H-naphtho(2,1-b)pyran-2-carboxylate
CID 69774
Acrylic acid derivative, 14
CID 10136146
Acrylic acid derivative, 16
CID 10273914
Acrylic acid derivative, 17
CID 23016719
4-Methoxy-4-[3-(naphthalen-2-ylmethoxy)-phenyl]-tetrahydro-pyran
CID 15637380
AR-D38 2,7-Dimethoxyphenanthrene
CID 299494
1-(2-Acetyloxynaphthyl)-2-naphthyl acetate
CID 350794
10-Oxabenzo[def]chrysen-9-one
CID 361185
4-Methyl-benzocoumarin
CID 12743703
3H-naphtho(2,1-b)pyran-3-one
CID 165218
ethyl 2-oxo-2H-benzo[g]chromene-3-carboxylate
CID 850205
5,7-Dimethyl-4-phenyl-6-(p-tolyl)chromen-2-one
CID 6540169

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate?
The IUPAC name of 3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate (CID 54164163) is 3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate.
What is the SMILES notation for 3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate?
The canonical SMILES for 3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate is C=CCOOCCCOc1ccc(-c2ccc3cc(OCCCOC(=O)C=C)ccc3c2)c(F)c1.
What is the InChIKey of 3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate?
The InChIKey is OQMKRXDYDADXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FO6/c1-3-13-34-35-17-6-15-32-25-11-12-26(27(29)20-25)23-8-7-22-19-24(10-9-21(22)18-23)31-14-5-16-33-28(30)4-2/h3-4,7-12,18-20H,1-2,5-6,13-17H2.
What are the key properties of 3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate?
3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate has a molecular weight of 480.53 g/mol, XLogP of 6.05, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate is sourced from PubChem (CID 54164163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).