[4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate

C28H29NO6 — CID 90817154

IUPAC[4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(C)Cc2c(C)c(O)n(-c3ccc(OC(=O)C(=C)C)cc3)c2O)cc1
InChIInChI=1S/C28H29NO6/c1-16(2)27(32)34-22-11-7-20(8-12-22)18(5)15-24-19(6)25(30)29(26(24)31)21-9-13-23(14-10-21)35-28(33)17(3)4/h7-14,18,30-31H,1,3,15H2,2,4-6H3
InChIKeyASVRWGQEFNTSNL-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.51
Rot. Bonds8

About [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate

[4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 90817154) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate
PubChem CID90817154
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name[4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(C)Cc2c(C)c(O)n(-c3ccc(OC(=O)C(=C)C)cc3)c2O)cc1
InChIInChI=1S/C28H29NO6/c1-16(2)27(32)34-22-11-7-20(8-12-22)18(5)15-24-19(6)25(30)29(26(24)31)21-9-13-23(14-10-21)35-28(33)17(3)4/h7-14,18,30-31H,1,3,15H2,2,4-6H3
InChIKeyASVRWGQEFNTSNL-UHFFFAOYSA-N
XLogP5.51
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.51
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 [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate (CID 90817154) is [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C(C)Cc2c(C)c(O)n(-c3ccc(OC(=O)C(=C)C)cc3)c2O)cc1.
What is the InChIKey of [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is ASVRWGQEFNTSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-16(2)27(32)34-22-11-7-20(8-12-22)18(5)15-24-19(6)25(30)29(26(24)31)21-9-13-23(14-10-21)35-28(33)17(3)4/h7-14,18,30-31H,1,3,15H2,2,4-6H3.
What are the key properties of [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
[4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 475.54 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 90817154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).