4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate

C53H40F14O8 — CID 162552445

IUPAC4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C2=CC(F)=C(C(F)(F)Oc3cc(F)c(F)c(F)c3)C(F)C2C)cc1-c1cc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)ccc1OCCCCOC(=O)C=C
InChIInChI=1S/C53H40F14O8/c1-4-45(68)72-16-8-6-14-70-43-12-10-28(30-20-36(54)47(37(55)21-30)52(64,65)74-31-22-39(57)50(62)40(58)23-31)18-34(43)35-19-29(11-13-44(35)71-15-7-9-17-73-46(69)5-2)33-26-38(56)48(49(61)27(33)3)53(66,67)75-32-24-41(59)51(63)42(60)25-32/h4-5,10-13,18-27,49H,1-2,6-9,14-17H2,3H3
InChIKeyNVKYRKXXEQERRX-UHFFFAOYSA-N
MW1070.87 g/mol
LogP14.30
Rot. Bonds23

About 4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate

4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate (PubChem CID 162552445) has the molecular formula C53H40F14O8 and a molecular weight of 1070.87 g/mol. Its IUPAC name is 4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate
PubChem CID162552445
Molecular FormulaC53H40F14O8
Molecular Weight1070.87 g/mol
Exact Mass1070.25
IUPAC Name4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C2=CC(F)=C(C(F)(F)Oc3cc(F)c(F)c(F)c3)C(F)C2C)cc1-c1cc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)ccc1OCCCCOC(=O)C=C
InChIInChI=1S/C53H40F14O8/c1-4-45(68)72-16-8-6-14-70-43-12-10-28(30-20-36(54)47(37(55)21-30)52(64,65)74-31-22-39(57)50(62)40(58)23-31)18-34(43)35-19-29(11-13-44(35)71-15-7-9-17-73-46(69)5-2)33-26-38(56)48(49(61)27(33)3)53(66,67)75-32-24-41(59)51(63)42(60)25-32/h4-5,10-13,18-27,49H,1-2,6-9,14-17H2,3H3
InChIKeyNVKYRKXXEQERRX-UHFFFAOYSA-N
XLogP14.30
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.87
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate with MolForge

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Related Compounds

3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate
CID 162582027
6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate
CID 89253371
4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate
CID 59725302
5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate
CID 89283497
6-[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]hexyl prop-2-enoate
CID 58776316
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
[4-[3-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 3-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776217
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene
CID 144658294
5-[4-[4-(4-butylphenyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59329730
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate?
The IUPAC name of 4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate (CID 162552445) is 4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(C2=CC(F)=C(C(F)(F)Oc3cc(F)c(F)c(F)c3)C(F)C2C)cc1-c1cc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)ccc1OCCCCOC(=O)C=C.
What is the InChIKey of 4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate?
The InChIKey is NVKYRKXXEQERRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40F14O8/c1-4-45(68)72-16-8-6-14-70-43-12-10-28(30-20-36(54)47(37(55)21-30)52(64,65)74-31-22-39(57)50(62)40(58)23-31)18-34(43)35-19-29(11-13-44(35)71-15-7-9-17-73-46(69)5-2)33-26-38(56)48(49(61)27(33)3)53(66,67)75-32-24-41(59)51(63)42(60)25-32/h4-5,10-13,18-27,49H,1-2,6-9,14-17H2,3H3.
What are the key properties of 4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate?
4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate has a molecular weight of 1070.87 g/mol, XLogP of 14.30, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 162552445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).