3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal

C19H18N2O2 — CID 54231582

IUPAC3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
SMILESCC(O)c1ccc(C2c3ccccc3C=NN2C=CC=O)cc1
InChIInChI=1S/C19H18N2O2/c1-14(23)15-7-9-16(10-8-15)19-18-6-3-2-5-17(18)13-20-21(19)11-4-12-22/h2-14,19,23H,1H3
InChIKeyQJQRZZXLISJHGM-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.19
Rot. Bonds4

About 3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal

3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal (PubChem CID 54231582) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal.

Molecular Properties

Compound Name3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
PubChem CID54231582
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
SMILESCC(O)c1ccc(C2c3ccccc3C=NN2C=CC=O)cc1
InChIInChI=1S/C19H18N2O2/c1-14(23)15-7-9-16(10-8-15)19-18-6-3-2-5-17(18)13-20-21(19)11-4-12-22/h2-14,19,23H,1H3
InChIKeyQJQRZZXLISJHGM-UHFFFAOYSA-N
XLogP3.19
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal?
The IUPAC name of 3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal (CID 54231582) is 3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal.
What is the SMILES notation for 3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal?
The canonical SMILES for 3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal is CC(O)c1ccc(C2c3ccccc3C=NN2C=CC=O)cc1.
What is the InChIKey of 3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal?
The InChIKey is QJQRZZXLISJHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-14(23)15-7-9-16(10-8-15)19-18-6-3-2-5-17(18)13-20-21(19)11-4-12-22/h2-14,19,23H,1H3.
What are the key properties of 3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal?
3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal has a molecular weight of 306.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal is sourced from PubChem (CID 54231582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).