[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate

C62H57FO12 — CID 160953819

IUPAC[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(C)c(OC(=O)C(=C)C)c(C)c2)cc1.C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(F)c2)cc1.C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C22H22O4.C20H17FO4.C20H18O4/c1-13(2)21(23)25-19-9-7-17(8-10-19)18-11-15(5)20(16(6)12-18)26-22(24)14(3)4;1-12(2)19(22)24-16-8-5-14(6-9-16)15-7-10-18(17(21)11-15)25-20(23)13(3)4;1-13(2)19(21)23-17-9-5-15(6-10-17)16-7-11-18(12-8-16)24-20(22)14(3)4/h7-12H,1,3H2,2,4-6H3;5-11H,1,3H2,2,4H3;5-12H,1,3H2,2,4H3
InChIKeySWCQXBAXQNPHRX-UHFFFAOYSA-N
MW1013.12 g/mol
LogP13.71
Rot. Bonds15

About [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate

[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 160953819) has the molecular formula C62H57FO12 and a molecular weight of 1013.12 g/mol. Its IUPAC name is [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID160953819
Molecular FormulaC62H57FO12
Molecular Weight1013.12 g/mol
Exact Mass1012.38
IUPAC Name[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(C)c(OC(=O)C(=C)C)c(C)c2)cc1.C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(F)c2)cc1.C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C22H22O4.C20H17FO4.C20H18O4/c1-13(2)21(23)25-19-9-7-17(8-10-19)18-11-15(5)20(16(6)12-18)26-22(24)14(3)4;1-12(2)19(22)24-16-8-5-14(6-9-16)15-7-10-18(17(21)11-15)25-20(23)13(3)4;1-13(2)19(21)23-17-9-5-15(6-10-17)16-7-11-18(12-8-16)24-20(22)14(3)4/h7-12H,1,3H2,2,4-6H3;5-11H,1,3H2,2,4H3;5-12H,1,3H2,2,4H3
InChIKeySWCQXBAXQNPHRX-UHFFFAOYSA-N
XLogP13.71
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.12
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 145261223
[4-(3-fluoro-4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 121372601
[2-fluoro-4-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 118147418
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
CID 145418981
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 123859722
[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 168727535
[2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene
CID 145389577
[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl] 2-methylprop-2-enoate
CID 129142995
[2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 139334672
2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123687311
[3-fluoro-4-[2-methyl-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 168727514

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate (CID 160953819) is [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2cc(C)c(OC(=O)C(=C)C)c(C)c2)cc1.C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(F)c2)cc1.C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is SWCQXBAXQNPHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4.C20H17FO4.C20H18O4/c1-13(2)21(23)25-19-9-7-17(8-10-19)18-11-15(5)20(16(6)12-18)26-22(24)14(3)4;1-12(2)19(22)24-16-8-5-14(6-9-16)15-7-10-18(17(21)11-15)25-20(23)13(3)4;1-13(2)19(21)23-17-9-5-15(6-10-17)16-7-11-18(12-8-16)24-20(22)14(3)4/h7-12H,1,3H2,2,4-6H3;5-11H,1,3H2,2,4H3;5-12H,1,3H2,2,4H3.
What are the key properties of [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?
[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 1013.12 g/mol, XLogP of 13.71, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 160953819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).