[3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate

C34H34F2O10 — CID 89056087

IUPAC[3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOc1ccc(/C=C\C(=O)OC2CCC(OC(=O)/C=C/c3ccc(OCOC(=O)C(=C)C)cc3F)CC2)c(F)c1
InChIInChI=1S/C34H34F2O10/c1-21(2)33(39)43-19-41-27-9-5-23(29(35)17-27)7-15-31(37)45-25-11-13-26(14-12-25)46-32(38)16-8-24-6-10-28(18-30(24)36)42-20-44-34(40)22(3)4/h5-10,15-18,25-26H,1,3,11-14,19-20H2,2,4H3/b15-7-,16-8+
InChIKeyRHOYITYFRGOZBW-BSHIDLADSA-N
MW640.63 g/mol
LogP6.00
Rot. Bonds14

About [3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate

[3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate (PubChem CID 89056087) has the molecular formula C34H34F2O10 and a molecular weight of 640.63 g/mol. Its IUPAC name is [3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate
PubChem CID89056087
Molecular FormulaC34H34F2O10
Molecular Weight640.63 g/mol
Exact Mass640.21
IUPAC Name[3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOc1ccc(/C=C\C(=O)OC2CCC(OC(=O)/C=C/c3ccc(OCOC(=O)C(=C)C)cc3F)CC2)c(F)c1
InChIInChI=1S/C34H34F2O10/c1-21(2)33(39)43-19-41-27-9-5-23(29(35)17-27)7-15-31(37)45-25-11-13-26(14-12-25)46-32(38)16-8-24-6-10-28(18-30(24)36)42-20-44-34(40)22(3)4/h5-10,15-18,25-26H,1,3,11-14,19-20H2,2,4H3/b15-7-,16-8+
InChIKeyRHOYITYFRGOZBW-BSHIDLADSA-N
XLogP6.00
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.63
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-3-[4-[(Z)-3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate
CID 59360215
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 158166257
[4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 118975504
[4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate
CID 20728904
ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate
CID 157092996
[5-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-4-(2-methylidenebutanoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylidenebutanoate
CID 118907455
ethane;methane;phenoxymethyl 2-methylprop-2-enoate
CID 161278326
[4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 123579175
[6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate
CID 59583954
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360270
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
[7-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoyloxy]-9,9-dimethylfluoren-2-yl] 3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 118027453

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate?
The IUPAC name of [3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate (CID 89056087) is [3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate?
The canonical SMILES for [3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOc1ccc(/C=C\C(=O)OC2CCC(OC(=O)/C=C/c3ccc(OCOC(=O)C(=C)C)cc3F)CC2)c(F)c1.
What is the InChIKey of [3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate?
The InChIKey is RHOYITYFRGOZBW-BSHIDLADSA-N. The full InChI is InChI=1S/C34H34F2O10/c1-21(2)33(39)43-19-41-27-9-5-23(29(35)17-27)7-15-31(37)45-25-11-13-26(14-12-25)46-32(38)16-8-24-6-10-28(18-30(24)36)42-20-44-34(40)22(3)4/h5-10,15-18,25-26H,1,3,11-14,19-20H2,2,4H3/b15-7-,16-8+.
What are the key properties of [3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate?
[3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate has a molecular weight of 640.63 g/mol, XLogP of 6.00, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(Z)-3-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 89056087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).