[4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

C29H23FO4 — CID 130281039

IUPAC[4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(C#CC)cc3)cc2F)cc1OC(=O)C(=C)C
InChIInChI=1S/C29H23FO4/c1-6-7-20-8-10-21(11-9-20)22-12-14-24(25(30)16-22)23-13-15-26(33-28(31)18(2)3)27(17-23)34-29(32)19(4)5/h8-17H,2,4H2,1,3,5H3
InChIKeyNVGNSXMVSBJQEK-UHFFFAOYSA-N
MW454.50 g/mol
LogP6.49
Rot. Bonds6

About [4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

[4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (PubChem CID 130281039) has the molecular formula C29H23FO4 and a molecular weight of 454.50 g/mol. Its IUPAC name is [4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
PubChem CID130281039
Molecular FormulaC29H23FO4
Molecular Weight454.50 g/mol
Exact Mass454.16
IUPAC Name[4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(C#CC)cc3)cc2F)cc1OC(=O)C(=C)C
InChIInChI=1S/C29H23FO4/c1-6-7-20-8-10-21(11-9-20)22-12-14-24(25(30)16-22)23-13-15-26(33-28(31)18(2)3)27(17-23)34-29(32)19(4)5/h8-17H,2,4H2,1,3,5H3
InChIKeyNVGNSXMVSBJQEK-UHFFFAOYSA-N
XLogP6.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 56.49
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-fluoro-4-[3-(2-methylprop-2-enoyloxy)-4-prop-1-en-2-ylphenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 155372271
[4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 123707280
[4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 126748286
[4-[3-fluoro-4-[4-(2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 170075417
[4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate
CID 170075434
[2-fluoro-4-(2-fluoro-4-prop-1-en-2-ylphenyl)phenyl] 2-methylprop-2-enoate
CID 129059905
[2-fluoro-4-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 118147418
[2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 139334672
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[4-[3-fluoro-4-(3-formyloxyphenyl)phenyl]-2-formyloxyphenyl] 2-methylprop-2-enoate
CID 138567404
[2-fluoro-4-(2-fluorophenyl)phenyl] 2-methylprop-2-enoate
CID 138567323
[2-(2,2-difluoroethenoxy)-4-[4-[4-[3-(2,2-difluoroethenoxy)-4-methoxyphenyl]-2-fluorophenyl]phenyl]phenyl] 2-methylprop-2-enoate;ethane;2-methylprop-2-enal
CID 144737106

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (CID 130281039) is [4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(C#CC)cc3)cc2F)cc1OC(=O)C(=C)C.
What is the InChIKey of [4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The InChIKey is NVGNSXMVSBJQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FO4/c1-6-7-20-8-10-21(11-9-20)22-12-14-24(25(30)16-22)23-13-15-26(33-28(31)18(2)3)27(17-23)34-29(32)19(4)5/h8-17H,2,4H2,1,3,5H3.
What are the key properties of [4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
[4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate has a molecular weight of 454.50 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 130281039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).