(E)-3-pyren-1-ylprop-2-enal

C19H12O — CID 102183724

IUPAC(E)-3-pyren-1-ylprop-2-enal
SMILESO=C/C=C/c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C19H12O/c20-12-2-5-13-6-7-16-9-8-14-3-1-4-15-10-11-17(13)19(16)18(14)15/h1-12H/b5-2+
InChIKeyPXZWCAOEXZNLTR-GORDUTHDSA-N
MW256.30 g/mol
LogP4.80
Rot. Bonds2

About (E)-3-pyren-1-ylprop-2-enal

(E)-3-pyren-1-ylprop-2-enal (PubChem CID 102183724) has the molecular formula C19H12O and a molecular weight of 256.30 g/mol. Its IUPAC name is (E)-3-pyren-1-ylprop-2-enal.

Molecular Properties

Compound Name(E)-3-pyren-1-ylprop-2-enal
PubChem CID102183724
Molecular FormulaC19H12O
Molecular Weight256.30 g/mol
Exact Mass256.09
IUPAC Name(E)-3-pyren-1-ylprop-2-enal
SMILESO=C/C=C/c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C19H12O/c20-12-2-5-13-6-7-16-9-8-14-3-1-4-15-10-11-17(13)19(16)18(14)15/h1-12H/b5-2+
InChIKeyPXZWCAOEXZNLTR-GORDUTHDSA-N
XLogP4.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene
CID 132511526
(E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine
CID 57458952
1-[2-(2-chlorophenyl)ethenyl]pyrene
CID 71329845
1-[(E)-2-anthracen-9-ylethenyl]pyrene
CID 102439773
triphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium
CID 51041264
1-(diazomethyl)pyrene
CID 161167887
3-[(E)-2-pyren-1-ylethenyl]pyridine
CID 176966606
2-[2-[(E)-2-pyren-1-ylethenyl]phenyl]pyridine
CID 138968741
1-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrene
CID 56647690
pyrene-1,2,3-tricarbaldehyde
CID 87124347
diethyl 2-(pyren-1-ylmethylidene)propanedioate
CID 3625280
butyl (E)-3-pyren-1-ylprop-2-enoate
CID 102493637

Frequently Asked Questions

What is the IUPAC name of (E)-3-pyren-1-ylprop-2-enal?
The IUPAC name of (E)-3-pyren-1-ylprop-2-enal (CID 102183724) is (E)-3-pyren-1-ylprop-2-enal.
What is the SMILES notation for (E)-3-pyren-1-ylprop-2-enal?
The canonical SMILES for (E)-3-pyren-1-ylprop-2-enal is O=C/C=C/c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (E)-3-pyren-1-ylprop-2-enal?
The InChIKey is PXZWCAOEXZNLTR-GORDUTHDSA-N. The full InChI is InChI=1S/C19H12O/c20-12-2-5-13-6-7-16-9-8-14-3-1-4-15-10-11-17(13)19(16)18(14)15/h1-12H/b5-2+.
What are the key properties of (E)-3-pyren-1-ylprop-2-enal?
(E)-3-pyren-1-ylprop-2-enal has a molecular weight of 256.30 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyren-1-ylprop-2-enal is sourced from PubChem (CID 102183724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).