(E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal

C15H18N2O2 — CID 23299636

IUPAC(E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal
SMILESO=C/C=C/N1N=Cc2ccccc2C1CCCCO
InChIInChI=1S/C15H18N2O2/c18-10-4-3-8-15-14-7-2-1-6-13(14)12-16-17(15)9-5-11-19/h1-2,5-7,9,11-12,15,18H,3-4,8,10H2/b9-5+
InChIKeyBCZMPEHBPJWZID-WEVVVXLNSA-N
MW258.32 g/mol
LogP2.25
Rot. Bonds6

About (E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal

(E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal (PubChem CID 23299636) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal
PubChem CID23299636
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal
SMILESO=C/C=C/N1N=Cc2ccccc2C1CCCCO
InChIInChI=1S/C15H18N2O2/c18-10-4-3-8-15-14-7-2-1-6-13(14)12-16-17(15)9-5-11-19/h1-2,5-7,9,11-12,15,18H,3-4,8,10H2/b9-5+
InChIKeyBCZMPEHBPJWZID-WEVVVXLNSA-N
XLogP2.25
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal?
The IUPAC name of (E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal (CID 23299636) is (E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal?
The canonical SMILES for (E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal is O=C/C=C/N1N=Cc2ccccc2C1CCCCO.
What is the InChIKey of (E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal?
The InChIKey is BCZMPEHBPJWZID-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H18N2O2/c18-10-4-3-8-15-14-7-2-1-6-13(14)12-16-17(15)9-5-11-19/h1-2,5-7,9,11-12,15,18H,3-4,8,10H2/b9-5+.
What are the key properties of (E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal?
(E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal has a molecular weight of 258.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal is sourced from PubChem (CID 23299636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).