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

C17H14N2O2 — CID 54414072

IUPAC3-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal
SMILESO=CC=CN1N=Cc2ccccc2C1c1ccc(O)cc1
InChIInChI=1S/C17H14N2O2/c20-11-3-10-19-17(13-6-8-15(21)9-7-13)16-5-2-1-4-14(16)12-18-19/h1-12,17,21H
InChIKeyVWDGZQRECSVQBL-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.84
Rot. Bonds3

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

3-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal (PubChem CID 54414072) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal.

Molecular Properties

Compound Name3-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal
PubChem CID54414072
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal
SMILESO=CC=CN1N=Cc2ccccc2C1c1ccc(O)cc1
InChIInChI=1S/C17H14N2O2/c20-11-3-10-19-17(13-6-8-15(21)9-7-13)16-5-2-1-4-14(16)12-18-19/h1-12,17,21H
InChIKeyVWDGZQRECSVQBL-UHFFFAOYSA-N
XLogP2.84
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.84
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-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal?
The IUPAC name of 3-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal (CID 54414072) is 3-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal.
What is the SMILES notation for 3-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal?
The canonical SMILES for 3-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal is O=CC=CN1N=Cc2ccccc2C1c1ccc(O)cc1.
What is the InChIKey of 3-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal?
The InChIKey is VWDGZQRECSVQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-11-3-10-19-17(13-6-8-15(21)9-7-13)16-5-2-1-4-14(16)12-18-19/h1-12,17,21H.
What are the key properties of 3-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal?
3-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal has a molecular weight of 278.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal is sourced from PubChem (CID 54414072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).