2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate

C26H24F3NO6 — CID 91037432

IUPAC2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate
SMILESCCC(C(=O)OCC(F)(F)F)c1c(C)c(O)n(-c2ccc(OC(=O)C=Cc3ccccc3)cc2)c1O
InChIInChI=1S/C26H24F3NO6/c1-3-20(25(34)35-15-26(27,28)29)22-16(2)23(32)30(24(22)33)18-10-12-19(13-11-18)36-21(31)14-9-17-7-5-4-6-8-17/h4-14,20,32-33H,3,15H2,1-2H3
InChIKeyJBMPLAKYIHOCBQ-UHFFFAOYSA-N
MW503.47 g/mol
LogP5.41
Rot. Bonds8

About 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate

2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate (PubChem CID 91037432) has the molecular formula C26H24F3NO6 and a molecular weight of 503.47 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate
PubChem CID91037432
Molecular FormulaC26H24F3NO6
Molecular Weight503.47 g/mol
Exact Mass503.16
IUPAC Name2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate
SMILESCCC(C(=O)OCC(F)(F)F)c1c(C)c(O)n(-c2ccc(OC(=O)C=Cc3ccccc3)cc2)c1O
InChIInChI=1S/C26H24F3NO6/c1-3-20(25(34)35-15-26(27,28)29)22-16(2)23(32)30(24(22)33)18-10-12-19(13-11-18)36-21(31)14-9-17-7-5-4-6-8-17/h4-14,20,32-33H,3,15H2,1-2H3
InChIKeyJBMPLAKYIHOCBQ-UHFFFAOYSA-N
XLogP5.41
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.47
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate (CID 91037432) is 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate is CCC(C(=O)OCC(F)(F)F)c1c(C)c(O)n(-c2ccc(OC(=O)C=Cc3ccccc3)cc2)c1O.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate?
The InChIKey is JBMPLAKYIHOCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO6/c1-3-20(25(34)35-15-26(27,28)29)22-16(2)23(32)30(24(22)33)18-10-12-19(13-11-18)36-21(31)14-9-17-7-5-4-6-8-17/h4-14,20,32-33H,3,15H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate?
2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate has a molecular weight of 503.47 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate is sourced from PubChem (CID 91037432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).