(3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate

C24H25F3O4 — CID 18993843

IUPAC(3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate
SMILESCCCCCCCC/C=C/C(=O)Oc1ccc(C(=O)Oc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C24H25F3O4/c1-2-3-4-5-6-7-8-9-10-22(28)30-18-13-11-17(12-14-18)24(29)31-19-15-20(25)23(27)21(26)16-19/h9-16H,2-8H2,1H3/b10-9+
InChIKeyXVULOHFTBKYDLQ-MDZDMXLPSA-N
MW434.45 g/mol
LogP6.54
Rot. Bonds11

About (3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate

(3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate (PubChem CID 18993843) has the molecular formula C24H25F3O4 and a molecular weight of 434.45 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate
PubChem CID18993843
Molecular FormulaC24H25F3O4
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name(3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate
SMILESCCCCCCCC/C=C/C(=O)Oc1ccc(C(=O)Oc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C24H25F3O4/c1-2-3-4-5-6-7-8-9-10-22(28)30-18-13-11-17(12-14-18)24(29)31-19-15-20(25)23(27)21(26)16-19/h9-16H,2-8H2,1H3/b10-9+
InChIKeyXVULOHFTBKYDLQ-MDZDMXLPSA-N
XLogP6.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993850
(4-methoxyphenyl) 4-oct-2-enoyloxybenzoate
CID 54408453
(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993858
(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
CID 159323497
(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
phenyl docos-2-enoate
CID 54459055
phenyl (E)-triacont-2-enoate
CID 23321595
4-tetradec-2-enoyloxybenzenesulfonic acid
CID 56632393
4-heptadec-2-enoyloxybenzenesulfonic acid
CID 56610861
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate (CID 18993843) is (3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate is CCCCCCCC/C=C/C(=O)Oc1ccc(C(=O)Oc2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of (3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate?
The InChIKey is XVULOHFTBKYDLQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H25F3O4/c1-2-3-4-5-6-7-8-9-10-22(28)30-18-13-11-17(12-14-18)24(29)31-19-15-20(25)23(27)21(26)16-19/h9-16H,2-8H2,1H3/b10-9+.
What are the key properties of (3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate?
(3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate has a molecular weight of 434.45 g/mol, XLogP of 6.54, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate is sourced from PubChem (CID 18993843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).