1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate

C47H30F12O8 — CID 158631414

IUPAC1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate
SMILESC=CC(=O)c1ccc(-c2ccc(OCC)c(C(F)(F)F)c2C(F)(F)F)cc1.C=CC(=O)c1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)C=C)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C28H16F6O6.C19H14F6O2/c1-3-19(35)15-5-9-17(10-6-15)25(37)39-21-13-14-22(24(28(32,33)34)23(21)27(29,30)31)40-26(38)18-11-7-16(8-12-18)20(36)4-2;1-3-14(26)12-7-5-11(6-8-12)13-9-10-15(27-4-2)17(19(23,24)25)16(13)18(20,21)22/h3-14H,1-2H2;3,5-10H,1,4H2,2H3
InChIKeyHZFZICCQSAOBCK-UHFFFAOYSA-N
MW950.72 g/mol
LogP13.06
Rot. Bonds13

About 1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate

1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate (PubChem CID 158631414) has the molecular formula C47H30F12O8 and a molecular weight of 950.72 g/mol. Its IUPAC name is 1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate.

Molecular Properties

Compound Name1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate
PubChem CID158631414
Molecular FormulaC47H30F12O8
Molecular Weight950.72 g/mol
Exact Mass950.17
IUPAC Name1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate
SMILESC=CC(=O)c1ccc(-c2ccc(OCC)c(C(F)(F)F)c2C(F)(F)F)cc1.C=CC(=O)c1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)C=C)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C28H16F6O6.C19H14F6O2/c1-3-19(35)15-5-9-17(10-6-15)25(37)39-21-13-14-22(24(28(32,33)34)23(21)27(29,30)31)40-26(38)18-11-7-16(8-12-18)20(36)4-2;1-3-14(26)12-7-5-11(6-8-12)13-9-10-15(27-4-2)17(19(23,24)25)16(13)18(20,21)22/h3-14H,1-2H2;3,5-10H,1,4H2,2H3
InChIKeyHZFZICCQSAOBCK-UHFFFAOYSA-N
XLogP13.06
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.72
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate?
The IUPAC name of 1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate (CID 158631414) is 1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate.
What is the SMILES notation for 1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate?
The canonical SMILES for 1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate is C=CC(=O)c1ccc(-c2ccc(OCC)c(C(F)(F)F)c2C(F)(F)F)cc1.C=CC(=O)c1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)C=C)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate?
The InChIKey is HZFZICCQSAOBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F6O6.C19H14F6O2/c1-3-19(35)15-5-9-17(10-6-15)25(37)39-21-13-14-22(24(28(32,33)34)23(21)27(29,30)31)40-26(38)18-11-7-16(8-12-18)20(36)4-2;1-3-14(26)12-7-5-11(6-8-12)13-9-10-15(27-4-2)17(19(23,24)25)16(13)18(20,21)22/h3-14H,1-2H2;3,5-10H,1,4H2,2H3.
What are the key properties of 1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate?
1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate has a molecular weight of 950.72 g/mol, XLogP of 13.06, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one;[4-(4-prop-2-enoylbenzoyl)oxy-2,3-bis(trifluoromethyl)phenyl] 4-prop-2-enoylbenzoate is sourced from PubChem (CID 158631414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).