[3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate

C33H26F2O10 — CID 21036056

IUPAC[3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate
SMILESC=CC(=O)OCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OCOC(=O)C=C)cc3)c(C(F)F)c2)cc1
InChIInChI=1S/C33H26F2O10/c1-3-29(36)42-20-40-24-11-5-22(6-12-24)9-17-31(38)44-26-15-16-28(27(19-26)33(34)35)45-32(39)18-10-23-7-13-25(14-8-23)41-21-43-30(37)4-2/h3-19,33H,1-2,20-21H2/b17-9+,18-10+
InChIKeyPZDDQMFBOBYDSB-BEQMOXJMSA-N
MW620.56 g/mol
LogP5.99
Rot. Bonds15

About [3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate

[3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate (PubChem CID 21036056) has the molecular formula C33H26F2O10 and a molecular weight of 620.56 g/mol. Its IUPAC name is [3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate
PubChem CID21036056
Molecular FormulaC33H26F2O10
Molecular Weight620.56 g/mol
Exact Mass620.15
IUPAC Name[3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate
SMILESC=CC(=O)OCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OCOC(=O)C=C)cc3)c(C(F)F)c2)cc1
InChIInChI=1S/C33H26F2O10/c1-3-29(36)42-20-40-24-11-5-22(6-12-24)9-17-31(38)44-26-15-16-28(27(19-26)33(34)35)45-32(39)18-10-23-7-13-25(14-8-23)41-21-43-30(37)4-2/h3-19,33H,1-2,20-21H2/b17-9+,18-10+
InChIKeyPZDDQMFBOBYDSB-BEQMOXJMSA-N
XLogP5.99
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate
CID 161423454
[3-(difluoromethyl)-4-[3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate
CID 21036055
[3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 129281731
[2,3-dimethyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[2,3-dimethyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate;[3-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate;[3-methyl-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate
CID 161104418
[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
(3-ethyl-4-prop-2-enoyloxyphenyl) (E)-3-phenylprop-2-enoate
CID 59668576
[4-[(4-ethenylphenoxy)methoxy]-3-methylphenyl] 4-ethenylbenzoate;[6-[(4-ethenylphenoxy)methoxy]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(4-ethenylphenoxy)methoxy]phenyl] 4-ethenylbenzoate
CID 158374847
[4-[2-(4-cyanophenyl)ethenyl]phenoxy]methyl prop-2-enoate
CID 59273690
[2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 58444516
methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate
CID 157445975
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate?
The IUPAC name of [3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate (CID 21036056) is [3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate is C=CC(=O)OCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OCOC(=O)C=C)cc3)c(C(F)F)c2)cc1.
What is the InChIKey of [3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate?
The InChIKey is PZDDQMFBOBYDSB-BEQMOXJMSA-N. The full InChI is InChI=1S/C33H26F2O10/c1-3-29(36)42-20-40-24-11-5-22(6-12-24)9-17-31(38)44-26-15-16-28(27(19-26)33(34)35)45-32(39)18-10-23-7-13-25(14-8-23)41-21-43-30(37)4-2/h3-19,33H,1-2,20-21H2/b17-9+,18-10+.
What are the key properties of [3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate?
[3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate has a molecular weight of 620.56 g/mol, XLogP of 5.99, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 21036056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).