porphyrin;prop-2-enal

C23H16N4O — CID 87785015

IUPACporphyrin;prop-2-enal
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3.C=CC=O
InChIInChI=1S/C20H12N4.C3H4O/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-3-4/h1-12H;2-3H,1H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChIKeySINSDBJHFBTWOM-QDJBTJTOSA-N
MW364.41 g/mol
LogP3.95
Rot. Bonds1

About porphyrin;prop-2-enal

porphyrin;prop-2-enal (PubChem CID 87785015) has the molecular formula C23H16N4O and a molecular weight of 364.41 g/mol. Its IUPAC name is porphyrin;prop-2-enal.

Molecular Properties

Compound Nameporphyrin;prop-2-enal
PubChem CID87785015
Molecular FormulaC23H16N4O
Molecular Weight364.41 g/mol
Exact Mass364.13
IUPAC Nameporphyrin;prop-2-enal
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3.C=CC=O
InChIInChI=1S/C20H12N4.C3H4O/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-3-4/h1-12H;2-3H,1H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChIKeySINSDBJHFBTWOM-QDJBTJTOSA-N
XLogP3.95
TPSA66.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 porphyrin;prop-2-enal?
The IUPAC name of porphyrin;prop-2-enal (CID 87785015) is porphyrin;prop-2-enal.
What is the SMILES notation for porphyrin;prop-2-enal?
The canonical SMILES for porphyrin;prop-2-enal is C1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3.C=CC=O.
What is the InChIKey of porphyrin;prop-2-enal?
The InChIKey is SINSDBJHFBTWOM-QDJBTJTOSA-N. The full InChI is InChI=1S/C20H12N4.C3H4O/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-3-4/h1-12H;2-3H,1H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;.
What are the key properties of porphyrin;prop-2-enal?
porphyrin;prop-2-enal has a molecular weight of 364.41 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for porphyrin;prop-2-enal is sourced from PubChem (CID 87785015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).