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

C17H14N2O2 — CID 23299759

IUPAC(E)-3-[1-(3-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal
SMILESO=C/C=C/N1N=Cc2ccccc2C1c1cccc(O)c1
InChIInChI=1S/C17H14N2O2/c20-10-4-9-19-17(13-6-3-7-15(21)11-13)16-8-2-1-5-14(16)12-18-19/h1-12,17,21H/b9-4+
InChIKeyDCDLVTMDAQDFFD-RUDMXATFSA-N
MW278.31 g/mol
LogP2.84
Rot. Bonds3

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

(E)-3-[1-(3-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal (PubChem CID 23299759) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (E)-3-[1-(3-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[1-(3-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal
PubChem CID23299759
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(E)-3-[1-(3-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal
SMILESO=C/C=C/N1N=Cc2ccccc2C1c1cccc(O)c1
InChIInChI=1S/C17H14N2O2/c20-10-4-9-19-17(13-6-3-7-15(21)11-13)16-8-2-1-5-14(16)12-18-19/h1-12,17,21H/b9-4+
InChIKeyDCDLVTMDAQDFFD-RUDMXATFSA-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 (E)-3-[1-(3-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal?
The IUPAC name of (E)-3-[1-(3-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal (CID 23299759) is (E)-3-[1-(3-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[1-(3-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal?
The canonical SMILES for (E)-3-[1-(3-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal is O=C/C=C/N1N=Cc2ccccc2C1c1cccc(O)c1.
What is the InChIKey of (E)-3-[1-(3-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal?
The InChIKey is DCDLVTMDAQDFFD-RUDMXATFSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-10-4-9-19-17(13-6-3-7-15(21)11-13)16-8-2-1-5-14(16)12-18-19/h1-12,17,21H/b9-4+.
What are the key properties of (E)-3-[1-(3-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal?
(E)-3-[1-(3-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 (E)-3-[1-(3-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal is sourced from PubChem (CID 23299759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).