[4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate

C43H40F3NO8 — CID 91485549

IUPAC[4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCCC(CC(c1ccc(OC(=O)C=Cc2ccc(OC)cc2)cc1)c1c(C)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC)cc3)cc2)c1O)C(F)(F)F
InChIInChI=1S/C43H40F3NO8/c1-5-31(43(44,45)46)26-37(30-12-20-35(21-13-30)54-38(48)24-10-28-6-16-33(52-3)17-7-28)40-27(2)41(50)47(42(40)51)32-14-22-36(23-15-32)55-39(49)25-11-29-8-18-34(53-4)19-9-29/h6-25,31,37,50-51H,5,26H2,1-4H3
InChIKeyFHFFQZMMQJIQCB-UHFFFAOYSA-N
MW755.79 g/mol
LogP9.56
Rot. Bonds14

About [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate

[4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 91485549) has the molecular formula C43H40F3NO8 and a molecular weight of 755.79 g/mol. Its IUPAC name is [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID91485549
Molecular FormulaC43H40F3NO8
Molecular Weight755.79 g/mol
Exact Mass755.27
IUPAC Name[4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCCC(CC(c1ccc(OC(=O)C=Cc2ccc(OC)cc2)cc1)c1c(C)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC)cc3)cc2)c1O)C(F)(F)F
InChIInChI=1S/C43H40F3NO8/c1-5-31(43(44,45)46)26-37(30-12-20-35(21-13-30)54-38(48)24-10-28-6-16-33(52-3)17-7-28)40-27(2)41(50)47(42(40)51)32-14-22-36(23-15-32)55-39(49)25-11-29-8-18-34(53-4)19-9-29/h6-25,31,37,50-51H,5,26H2,1-4H3
InChIKeyFHFFQZMMQJIQCB-UHFFFAOYSA-N
XLogP9.56
TPSA116.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.79
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate (CID 91485549) is [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate is CCC(CC(c1ccc(OC(=O)C=Cc2ccc(OC)cc2)cc1)c1c(C)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC)cc3)cc2)c1O)C(F)(F)F.
What is the InChIKey of [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is FHFFQZMMQJIQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40F3NO8/c1-5-31(43(44,45)46)26-37(30-12-20-35(21-13-30)54-38(48)24-10-28-6-16-33(52-3)17-7-28)40-27(2)41(50)47(42(40)51)32-14-22-36(23-15-32)55-39(49)25-11-29-8-18-34(53-4)19-9-29/h6-25,31,37,50-51H,5,26H2,1-4H3.
What are the key properties of [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
[4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 755.79 g/mol, XLogP of 9.56, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 91485549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).