[3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate

C18H16FO4P — CID 135190553

IUPAC[3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC(=O)CC)cc2F)cc1P
InChIInChI=1S/C18H16FO4P/c1-3-17(20)22-12-6-7-13(14(19)10-12)11-5-8-15(16(24)9-11)23-18(21)4-2/h4-10H,2-3,24H2,1H3
InChIKeyVHGLSVPZBBDWNT-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.40
Rot. Bonds5

About [3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate

[3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate (PubChem CID 135190553) has the molecular formula C18H16FO4P and a molecular weight of 346.29 g/mol. Its IUPAC name is [3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate.

Molecular Properties

Compound Name[3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate
PubChem CID135190553
Molecular FormulaC18H16FO4P
Molecular Weight346.29 g/mol
Exact Mass346.08
IUPAC Name[3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC(=O)CC)cc2F)cc1P
InChIInChI=1S/C18H16FO4P/c1-3-17(20)22-12-6-7-13(14(19)10-12)11-5-8-15(16(24)9-11)23-18(21)4-2/h4-10H,2-3,24H2,1H3
InChIKeyVHGLSVPZBBDWNT-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 146508311
[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660267
[2-fluoro-4-(2-fluoro-4-hydroxyphenyl)phenyl] prop-2-enoate
CID 121333283
[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 147470296
[4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 67892187
2-[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenoxy]ethenyl prop-2-enoate
CID 123487127
[2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl] prop-2-enoate
CID 146247306
[4-(4-formyloxy-3-phosphanylphenyl)phenyl] prop-2-enoate
CID 137428623
[4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate
CID 118907389
[4-(3-fluoro-4-methoxyphenyl)phenyl] prop-2-enoate
CID 126551737
[4-[4-(3-fluoro-4-methoxyphenyl)phenyl]phenyl] prop-2-enoate
CID 135163056
[4-[3-fluoro-4-(4-formyloxyphenyl)phenyl]phenyl] prop-2-enoate
CID 129143052

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate?
The IUPAC name of [3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate (CID 135190553) is [3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate.
What is the SMILES notation for [3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate?
The canonical SMILES for [3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate is C=CC(=O)Oc1ccc(-c2ccc(OC(=O)CC)cc2F)cc1P.
What is the InChIKey of [3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate?
The InChIKey is VHGLSVPZBBDWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FO4P/c1-3-17(20)22-12-6-7-13(14(19)10-12)11-5-8-15(16(24)9-11)23-18(21)4-2/h4-10H,2-3,24H2,1H3.
What are the key properties of [3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate?
[3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate has a molecular weight of 346.29 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate is sourced from PubChem (CID 135190553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).