[4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate

C39H35FO8 — CID 118605401

IUPAC[4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCc1ccc(C#Cc2c(CF)cc(-c3ccc(COC(=O)C=C)cc3)c(COC(=O)C(=C)C)c2COC(=O)C(=C)C)cc1
InChIInChI=1S/C39H35FO8/c1-7-36(41)45-21-28-11-9-27(10-12-28)15-18-32-31(20-40)19-33(30-16-13-29(14-17-30)22-46-37(42)8-2)35(24-48-39(44)26(5)6)34(32)23-47-38(43)25(3)4/h7-14,16-17,19H,1-3,5,20-24H2,4,6H3
InChIKeyHYBBRRGPYNLRCA-UHFFFAOYSA-N
MW650.70 g/mol
LogP6.92
Rot. Bonds14

About [4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate

[4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 118605401) has the molecular formula C39H35FO8 and a molecular weight of 650.70 g/mol. Its IUPAC name is [4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
PubChem CID118605401
Molecular FormulaC39H35FO8
Molecular Weight650.70 g/mol
Exact Mass650.23
IUPAC Name[4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCc1ccc(C#Cc2c(CF)cc(-c3ccc(COC(=O)C=C)cc3)c(COC(=O)C(=C)C)c2COC(=O)C(=C)C)cc1
InChIInChI=1S/C39H35FO8/c1-7-36(41)45-21-28-11-9-27(10-12-28)15-18-32-31(20-40)19-33(30-16-13-29(14-17-30)22-46-37(42)8-2)35(24-48-39(44)26(5)6)34(32)23-47-38(43)25(3)4/h7-14,16-17,19H,1-3,5,20-24H2,4,6H3
InChIKeyHYBBRRGPYNLRCA-UHFFFAOYSA-N
XLogP6.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
CID 118605415
[4-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
CID 123777068
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methyl prop-2-enoate;[4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 161314193
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[4-(3-fluoropropyl)-3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118605725
[4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate
CID 118605481
[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605589
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006
[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate
CID 118605555
[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate
CID 126680865
[4-[2-[4-[2-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605588
[2-methoxy-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[2-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]methyl prop-2-enoate;[2-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate;[4-(3-methoxy-4-prop-2-enoyloxyphenyl)phenyl]methyl prop-2-enoate;[4-(3-methoxy-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate;[4-(3-methoxy-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 161320831

Frequently Asked Questions

What is the IUPAC name of [4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate (CID 118605401) is [4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate is C=CC(=O)OCc1ccc(C#Cc2c(CF)cc(-c3ccc(COC(=O)C=C)cc3)c(COC(=O)C(=C)C)c2COC(=O)C(=C)C)cc1.
What is the InChIKey of [4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is HYBBRRGPYNLRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FO8/c1-7-36(41)45-21-28-11-9-27(10-12-28)15-18-32-31(20-40)19-33(30-16-13-29(14-17-30)22-46-37(42)8-2)35(24-48-39(44)26(5)6)34(32)23-47-38(43)25(3)4/h7-14,16-17,19H,1-3,5,20-24H2,4,6H3.
What are the key properties of [4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate?
[4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 650.70 g/mol, XLogP of 6.92, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 118605401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).