(4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone

C39H41NO6 — CID 162156254

IUPAC(4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone
SMILESCC(=O)c1cc(C)c(C)c(C)c1.Cc1cc(C(=O)Oc2ccc(C=O)cc2)cc(C)c1C.O=Cc1ccc(O)cc1.c1cc[nH]c1
InChIInChI=1S/C17H16O3.C11H14O.C7H6O2.C4H5N/c1-11-8-15(9-12(2)13(11)3)17(19)20-16-6-4-14(10-18)5-7-16;1-7-5-11(10(4)12)6-8(2)9(7)3;8-5-6-1-3-7(9)4-2-6;1-2-4-5-3-1/h4-10H,1-3H3;5-6H,1-4H3;1-5,9H;1-5H
InChIKeyZLWBYZDNKGZAKX-UHFFFAOYSA-N
MW619.76 g/mol
LogP8.68
Rot. Bonds5

About (4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone

(4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone (PubChem CID 162156254) has the molecular formula C39H41NO6 and a molecular weight of 619.76 g/mol. Its IUPAC name is (4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name(4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone
PubChem CID162156254
Molecular FormulaC39H41NO6
Molecular Weight619.76 g/mol
Exact Mass619.29
IUPAC Name(4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone
SMILESCC(=O)c1cc(C)c(C)c(C)c1.Cc1cc(C(=O)Oc2ccc(C=O)cc2)cc(C)c1C.O=Cc1ccc(O)cc1.c1cc[nH]c1
InChIInChI=1S/C17H16O3.C11H14O.C7H6O2.C4H5N/c1-11-8-15(9-12(2)13(11)3)17(19)20-16-6-4-14(10-18)5-7-16;1-7-5-11(10(4)12)6-8(2)9(7)3;8-5-6-1-3-7(9)4-2-6;1-2-4-5-3-1/h4-10H,1-3H3;5-6H,1-4H3;1-5,9H;1-5H
InChIKeyZLWBYZDNKGZAKX-UHFFFAOYSA-N
XLogP8.68
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.76
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone?
The IUPAC name of (4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone (CID 162156254) is (4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for (4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone?
The canonical SMILES for (4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone is CC(=O)c1cc(C)c(C)c(C)c1.Cc1cc(C(=O)Oc2ccc(C=O)cc2)cc(C)c1C.O=Cc1ccc(O)cc1.c1cc[nH]c1.
What is the InChIKey of (4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone?
The InChIKey is ZLWBYZDNKGZAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3.C11H14O.C7H6O2.C4H5N/c1-11-8-15(9-12(2)13(11)3)17(19)20-16-6-4-14(10-18)5-7-16;1-7-5-11(10(4)12)6-8(2)9(7)3;8-5-6-1-3-7(9)4-2-6;1-2-4-5-3-1/h4-10H,1-3H3;5-6H,1-4H3;1-5,9H;1-5H.
What are the key properties of (4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone?
(4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone has a molecular weight of 619.76 g/mol, XLogP of 8.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 3,4,5-trimethylbenzoate;4-hydroxybenzaldehyde;1H-pyrrole;1-(3,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 162156254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).