6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde

C29H27NO4 — CID 137099107

IUPAC6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde
SMILESCCOc1ccc(CCCCC(=O)c2cccc(-c3ccc4c(C=O)c(O)ccc4c3)n2)cc1
InChIInChI=1S/C29H27NO4/c1-2-34-23-14-10-20(11-15-23)6-3-4-9-29(33)27-8-5-7-26(30-27)22-12-16-24-21(18-22)13-17-28(32)25(24)19-31/h5,7-8,10-19,32H,2-4,6,9H2,1H3
InChIKeyHXCFZBGXZWCKFF-UHFFFAOYSA-N
MW453.54 g/mol
LogP6.41
Rot. Bonds10

About 6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde

6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde (PubChem CID 137099107) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde
PubChem CID137099107
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde
SMILESCCOc1ccc(CCCCC(=O)c2cccc(-c3ccc4c(C=O)c(O)ccc4c3)n2)cc1
InChIInChI=1S/C29H27NO4/c1-2-34-23-14-10-20(11-15-23)6-3-4-9-29(33)27-8-5-7-26(30-27)22-12-16-24-21(18-22)13-17-28(32)25(24)19-31/h5,7-8,10-19,32H,2-4,6,9H2,1H3
InChIKeyHXCFZBGXZWCKFF-UHFFFAOYSA-N
XLogP6.41
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde?
The IUPAC name of 6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde (CID 137099107) is 6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde.
What is the SMILES notation for 6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde?
The canonical SMILES for 6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde is CCOc1ccc(CCCCC(=O)c2cccc(-c3ccc4c(C=O)c(O)ccc4c3)n2)cc1.
What is the InChIKey of 6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde?
The InChIKey is HXCFZBGXZWCKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-2-34-23-14-10-20(11-15-23)6-3-4-9-29(33)27-8-5-7-26(30-27)22-12-16-24-21(18-22)13-17-28(32)25(24)19-31/h5,7-8,10-19,32H,2-4,6,9H2,1H3.
What are the key properties of 6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde?
6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde has a molecular weight of 453.54 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[5-(4-ethoxyphenyl)pentanoyl]-2-pyridinyl]-2-hydroxynaphthalene-1-carbaldehyde is sourced from PubChem (CID 137099107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).