5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde

C24H20O4 — CID 123975131

IUPAC5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde
SMILESCC(=O)C(C=O)/C=C(\C)c1cccc2cccc(-c3ccc(O)c(C=O)c3)c12
InChIInChI=1S/C24H20O4/c1-15(11-19(13-25)16(2)27)21-7-3-5-17-6-4-8-22(24(17)21)18-9-10-23(28)20(12-18)14-26/h3-14,19,28H,1-2H3/b15-11+
InChIKeyPRGCMVVDBUVKLF-RVDMUPIBSA-N
MW372.42 g/mol
LogP4.83
Rot. Bonds6

About 5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde

5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde (PubChem CID 123975131) has the molecular formula C24H20O4 and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde
PubChem CID123975131
Molecular FormulaC24H20O4
Molecular Weight372.42 g/mol
Exact Mass372.14
IUPAC Name5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde
SMILESCC(=O)C(C=O)/C=C(\C)c1cccc2cccc(-c3ccc(O)c(C=O)c3)c12
InChIInChI=1S/C24H20O4/c1-15(11-19(13-25)16(2)27)21-7-3-5-17-6-4-8-22(24(17)21)18-9-10-23(28)20(12-18)14-26/h3-14,19,28H,1-2H3/b15-11+
InChIKeyPRGCMVVDBUVKLF-RVDMUPIBSA-N
XLogP4.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde?
The IUPAC name of 5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde (CID 123975131) is 5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde?
The canonical SMILES for 5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde is CC(=O)C(C=O)/C=C(\C)c1cccc2cccc(-c3ccc(O)c(C=O)c3)c12.
What is the InChIKey of 5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde?
The InChIKey is PRGCMVVDBUVKLF-RVDMUPIBSA-N. The full InChI is InChI=1S/C24H20O4/c1-15(11-19(13-25)16(2)27)21-7-3-5-17-6-4-8-22(24(17)21)18-9-10-23(28)20(12-18)14-26/h3-14,19,28H,1-2H3/b15-11+.
What are the key properties of 5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde?
5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde has a molecular weight of 372.42 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(E)-4-formyl-5-oxohex-2-en-2-yl]naphthalen-1-yl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 123975131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).