[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate

C93H105F4NO16 — CID 158723717

IUPAC[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate
SMILESC.C.C.C.C=C(F)C(=O)OCCOC(=O)c1cc(OC(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(OCCCC)cc1.C=CC(=O)OC1CCC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1.C=CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.C=CC(=O)Oc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C31H29FO9.C22H21F3O3.C20H28O2.C16H11NO2.4CH4/c1-4-5-16-37-24-12-10-23(11-13-24)30(35)41-27-15-14-25(40-29(34)22-8-6-20(2)7-9-22)19-26(27)31(36)39-18-17-38-28(33)21(3)32;1-2-21(26)27-19-11-7-17(8-12-19)15-3-5-16(6-4-15)18-9-13-20(14-10-18)28-22(23,24)25;1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)22-20(21)4-2;1-2-16(18)19-15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13;;;;/h6-15,19H,3-5,16-18H2,1-2H3;2-6,9-10,13-14,17,19H,1,7-8,11-12H2;4,12-17H,2-3,5-11H2,1H3;2-10H,1H2;4*1H4
InChIKeyIKFRHOXGIYETHA-UHFFFAOYSA-N
MW1568.85 g/mol
LogP23.30
Rot. Bonds28

About [4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate

[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate (PubChem CID 158723717) has the molecular formula C93H105F4NO16 and a molecular weight of 1568.85 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate
PubChem CID158723717
Molecular FormulaC93H105F4NO16
Molecular Weight1568.85 g/mol
Exact Mass1567.74
IUPAC Name[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate
SMILESC.C.C.C.C=C(F)C(=O)OCCOC(=O)c1cc(OC(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(OCCCC)cc1.C=CC(=O)OC1CCC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1.C=CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.C=CC(=O)Oc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C31H29FO9.C22H21F3O3.C20H28O2.C16H11NO2.4CH4/c1-4-5-16-37-24-12-10-23(11-13-24)30(35)41-27-15-14-25(40-29(34)22-8-6-20(2)7-9-22)19-26(27)31(36)39-18-17-38-28(33)21(3)32;1-2-21(26)27-19-11-7-17(8-12-19)15-3-5-16(6-4-15)18-9-13-20(14-10-18)28-22(23,24)25;1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)22-20(21)4-2;1-2-16(18)19-15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13;;;;/h6-15,19H,3-5,16-18H2,1-2H3;2-6,9-10,13-14,17,19H,1,7-8,11-12H2;4,12-17H,2-3,5-11H2,1H3;2-10H,1H2;4*1H4
InChIKeyIKFRHOXGIYETHA-UHFFFAOYSA-N
XLogP23.30
TPSA226.35 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001568.85
LogP ≤ 523.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate with MolForge

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Related Compounds

[4-(4-cyanophenyl)phenoxy]methyl prop-2-enoate;[4-(4-cyanophenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;(4-cyanophenyl) 4-(prop-2-enoyloxymethoxy)benzoate;[4-(3,4-difluorophenyl)phenoxy]methyl prop-2-enoate;[4-(4-hexoxyphenyl)phenoxy]methyl prop-2-enoate;(4-methoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;[4-(4-pentylcyclohexyl)phenoxy]methyl prop-2-enoate;[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl prop-2-enoate;[4-(trifluoromethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 159056807
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate
CID 168916957
methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate
CID 157142839
2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate
CID 58895419
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate
CID 54211713
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate
CID 58307803

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate (CID 158723717) is [4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate is C.C.C.C.C=C(F)C(=O)OCCOC(=O)c1cc(OC(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(OCCCC)cc1.C=CC(=O)OC1CCC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1.C=CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.C=CC(=O)Oc1ccc(C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate?
The InChIKey is IKFRHOXGIYETHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FO9.C22H21F3O3.C20H28O2.C16H11NO2.4CH4/c1-4-5-16-37-24-12-10-23(11-13-24)30(35)41-27-15-14-25(40-29(34)22-8-6-20(2)7-9-22)19-26(27)31(36)39-18-17-38-28(33)21(3)32;1-2-21(26)27-19-11-7-17(8-12-19)15-3-5-16(6-4-15)18-9-13-20(14-10-18)28-22(23,24)25;1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)22-20(21)4-2;1-2-16(18)19-15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13;;;;/h6-15,19H,3-5,16-18H2,1-2H3;2-6,9-10,13-14,17,19H,1,7-8,11-12H2;4,12-17H,2-3,5-11H2,1H3;2-10H,1H2;4*1H4.
What are the key properties of [4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate?
[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate has a molecular weight of 1568.85 g/mol, XLogP of 23.30, 28 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate is sourced from PubChem (CID 158723717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).