3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde

C31H22O4 — CID 89256741

IUPAC3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde
SMILESO=Cc1cc2ccccc2cc1CO/C=C/C=C/C=C/C1=C(O)c2cc3ccccc3cc2C1=O
InChIInChI=1S/C31H22O4/c32-19-25-15-21-9-4-5-10-22(21)16-26(25)20-35-14-8-2-1-3-13-27-30(33)28-17-23-11-6-7-12-24(23)18-29(28)31(27)34/h1-19,33H,20H2/b2-1+,13-3+,14-8+
InChIKeyARRQURCQFHQOEV-OXQOUNAKSA-N
MW458.51 g/mol
LogP7.11
Rot. Bonds7

About 3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde

3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde (PubChem CID 89256741) has the molecular formula C31H22O4 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde
PubChem CID89256741
Molecular FormulaC31H22O4
Molecular Weight458.51 g/mol
Exact Mass458.15
IUPAC Name3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde
SMILESO=Cc1cc2ccccc2cc1CO/C=C/C=C/C=C/C1=C(O)c2cc3ccccc3cc2C1=O
InChIInChI=1S/C31H22O4/c32-19-25-15-21-9-4-5-10-22(21)16-26(25)20-35-14-8-2-1-3-13-27-30(33)28-17-23-11-6-7-12-24(23)18-29(28)31(27)34/h1-19,33H,20H2/b2-1+,13-3+,14-8+
InChIKeyARRQURCQFHQOEV-OXQOUNAKSA-N
XLogP7.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde?
The IUPAC name of 3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde (CID 89256741) is 3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde.
What is the SMILES notation for 3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde?
The canonical SMILES for 3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde is O=Cc1cc2ccccc2cc1CO/C=C/C=C/C=C/C1=C(O)c2cc3ccccc3cc2C1=O.
What is the InChIKey of 3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde?
The InChIKey is ARRQURCQFHQOEV-OXQOUNAKSA-N. The full InChI is InChI=1S/C31H22O4/c32-19-25-15-21-9-4-5-10-22(21)16-26(25)20-35-14-8-2-1-3-13-27-30(33)28-17-23-11-6-7-12-24(23)18-29(28)31(27)34/h1-19,33H,20H2/b2-1+,13-3+,14-8+.
What are the key properties of 3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde?
3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde has a molecular weight of 458.51 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1E,3E,5E)-6-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)hexa-1,3,5-trienoxy]methyl]naphthalene-2-carbaldehyde is sourced from PubChem (CID 89256741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).