(3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde

C19H19NO4 — CID 118544649

IUPAC(3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde
SMILESCC(C)c1cc([C@H]2C(C=O)N2c2ccc(C=O)cc2)c(O)cc1O
InChIInChI=1S/C19H19NO4/c1-11(2)14-7-15(18(24)8-17(14)23)19-16(10-22)20(19)13-5-3-12(9-21)4-6-13/h3-11,16,19,23-24H,1-2H3/t16?,19-,20?/m0/s1
InChIKeyVMURFVVSYFJLSY-AJPWXKBRSA-N
MW325.36 g/mol
LogP3.16
Rot. Bonds5

About (3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde

(3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde (PubChem CID 118544649) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde.

Molecular Properties

Compound Name(3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde
PubChem CID118544649
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde
SMILESCC(C)c1cc([C@H]2C(C=O)N2c2ccc(C=O)cc2)c(O)cc1O
InChIInChI=1S/C19H19NO4/c1-11(2)14-7-15(18(24)8-17(14)23)19-16(10-22)20(19)13-5-3-12(9-21)4-6-13/h3-11,16,19,23-24H,1-2H3/t16?,19-,20?/m0/s1
InChIKeyVMURFVVSYFJLSY-AJPWXKBRSA-N
XLogP3.16
TPSA77.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde?
The IUPAC name of (3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde (CID 118544649) is (3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde.
What is the SMILES notation for (3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde?
The canonical SMILES for (3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde is CC(C)c1cc([C@H]2C(C=O)N2c2ccc(C=O)cc2)c(O)cc1O.
What is the InChIKey of (3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde?
The InChIKey is VMURFVVSYFJLSY-AJPWXKBRSA-N. The full InChI is InChI=1S/C19H19NO4/c1-11(2)14-7-15(18(24)8-17(14)23)19-16(10-22)20(19)13-5-3-12(9-21)4-6-13/h3-11,16,19,23-24H,1-2H3/t16?,19-,20?/m0/s1.
What are the key properties of (3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde?
(3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde has a molecular weight of 325.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1-(4-formylphenyl)aziridine-2-carbaldehyde is sourced from PubChem (CID 118544649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).