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

C38H33NO6 — CID 91538514

IUPAC[4-[1-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propyl]phenyl] 3-phenylprop-2-enoate
SMILESCCC(c1ccc(OC(=O)C=Cc2ccccc2)cc1)c1c(C)c(O)n(-c2ccc(OC(=O)C=Cc3ccccc3)cc2)c1O
InChIInChI=1S/C38H33NO6/c1-3-33(29-16-20-31(21-17-29)44-34(40)24-14-27-10-6-4-7-11-27)36-26(2)37(42)39(38(36)43)30-18-22-32(23-19-30)45-35(41)25-15-28-12-8-5-9-13-28/h4-25,33,42-43H,3H2,1-2H3
InChIKeyHCLRGBFZIOMUNS-UHFFFAOYSA-N
MW599.68 g/mol
LogP7.98
Rot. Bonds10

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

[4-[1-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propyl]phenyl] 3-phenylprop-2-enoate (PubChem CID 91538514) has the molecular formula C38H33NO6 and a molecular weight of 599.68 g/mol. Its IUPAC name is [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propyl]phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[1-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propyl]phenyl] 3-phenylprop-2-enoate
PubChem CID91538514
Molecular FormulaC38H33NO6
Molecular Weight599.68 g/mol
Exact Mass599.23
IUPAC Name[4-[1-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propyl]phenyl] 3-phenylprop-2-enoate
SMILESCCC(c1ccc(OC(=O)C=Cc2ccccc2)cc1)c1c(C)c(O)n(-c2ccc(OC(=O)C=Cc3ccccc3)cc2)c1O
InChIInChI=1S/C38H33NO6/c1-3-33(29-16-20-31(21-17-29)44-34(40)24-14-27-10-6-4-7-11-27)36-26(2)37(42)39(38(36)43)30-18-22-32(23-19-30)45-35(41)25-15-28-12-8-5-9-13-28/h4-25,33,42-43H,3H2,1-2H3
InChIKeyHCLRGBFZIOMUNS-UHFFFAOYSA-N
XLogP7.98
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 57.98
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-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propyl]phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propyl]phenyl] 3-phenylprop-2-enoate (CID 91538514) is [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propyl]phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propyl]phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propyl]phenyl] 3-phenylprop-2-enoate is CCC(c1ccc(OC(=O)C=Cc2ccccc2)cc1)c1c(C)c(O)n(-c2ccc(OC(=O)C=Cc3ccccc3)cc2)c1O.
What is the InChIKey of [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propyl]phenyl] 3-phenylprop-2-enoate?
The InChIKey is HCLRGBFZIOMUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO6/c1-3-33(29-16-20-31(21-17-29)44-34(40)24-14-27-10-6-4-7-11-27)36-26(2)37(42)39(38(36)43)30-18-22-32(23-19-30)45-35(41)25-15-28-12-8-5-9-13-28/h4-25,33,42-43H,3H2,1-2H3.
What are the key properties of [4-[1-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propyl]phenyl] 3-phenylprop-2-enoate?
[4-[1-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propyl]phenyl] 3-phenylprop-2-enoate has a molecular weight of 599.68 g/mol, XLogP of 7.98, 10 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-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]propyl]phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 91538514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).