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

C18H16N2O2 — CID 23299685

IUPAC(E)-3-[1-[3-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
SMILESO=C/C=C/N1N=Cc2ccccc2C1c1cccc(CO)c1
InChIInChI=1S/C18H16N2O2/c21-10-4-9-20-18(15-7-3-5-14(11-15)13-22)17-8-2-1-6-16(17)12-19-20/h1-12,18,22H,13H2/b9-4+
InChIKeyBTMWALWWGWJENR-RUDMXATFSA-N
MW292.34 g/mol
LogP2.63
Rot. Bonds4

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

(E)-3-[1-[3-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal (PubChem CID 23299685) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (E)-3-[1-[3-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[1-[3-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
PubChem CID23299685
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name(E)-3-[1-[3-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
SMILESO=C/C=C/N1N=Cc2ccccc2C1c1cccc(CO)c1
InChIInChI=1S/C18H16N2O2/c21-10-4-9-20-18(15-7-3-5-14(11-15)13-22)17-8-2-1-6-16(17)12-19-20/h1-12,18,22H,13H2/b9-4+
InChIKeyBTMWALWWGWJENR-RUDMXATFSA-N
XLogP2.63
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.63
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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Related Compounds

(E)-3-[1-[4-(2-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
CID 17897183
(E)-3-[1-(4-hydroxybutyl)-1H-phthalazin-2-yl]prop-2-enal
CID 23299636
(E)-3-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal
CID 23299646
(E)-3-[1-[4-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
CID 23299749
(E)-3-[1-(3-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal
CID 23299759
3-[1-(3-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal
CID 53752527
3-[1-[4-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
CID 54021442
3-[1-[4-(1-hydroxyethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
CID 54231582
3-[1-[4-(methoxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
CID 54302371
3-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-enal
CID 54414072
(E)-3-[1-[2-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal
CID 88099102

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal?
The IUPAC name of (E)-3-[1-[3-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal (CID 23299685) is (E)-3-[1-[3-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[1-[3-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal?
The canonical SMILES for (E)-3-[1-[3-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal is O=C/C=C/N1N=Cc2ccccc2C1c1cccc(CO)c1.
What is the InChIKey of (E)-3-[1-[3-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal?
The InChIKey is BTMWALWWGWJENR-RUDMXATFSA-N. The full InChI is InChI=1S/C18H16N2O2/c21-10-4-9-20-18(15-7-3-5-14(11-15)13-22)17-8-2-1-6-16(17)12-19-20/h1-12,18,22H,13H2/b9-4+.
What are the key properties of (E)-3-[1-[3-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal?
(E)-3-[1-[3-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal has a molecular weight of 292.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3-(hydroxymethyl)phenyl]-1H-phthalazin-2-yl]prop-2-enal is sourced from PubChem (CID 23299685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).