2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide

C24H22ClNO4 — CID 89092614

IUPAC2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCc2cc(-c3cccc(C=O)c3)ccc2O)c(Cl)c1
InChIInChI=1S/C24H22ClNO4/c1-2-10-30-20-7-8-21(22(25)13-20)24(29)26-14-19-12-18(6-9-23(19)28)17-5-3-4-16(11-17)15-27/h3-9,11-13,15,28H,2,10,14H2,1H3,(H,26,29)
InChIKeyIVONGXFCZVCMHP-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.24
Rot. Bonds8

About 2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide

2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide (PubChem CID 89092614) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide
PubChem CID89092614
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC Name2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCc2cc(-c3cccc(C=O)c3)ccc2O)c(Cl)c1
InChIInChI=1S/C24H22ClNO4/c1-2-10-30-20-7-8-21(22(25)13-20)24(29)26-14-19-12-18(6-9-23(19)28)17-5-3-4-16(11-17)15-27/h3-9,11-13,15,28H,2,10,14H2,1H3,(H,26,29)
InChIKeyIVONGXFCZVCMHP-UHFFFAOYSA-N
XLogP5.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide?
The IUPAC name of 2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide (CID 89092614) is 2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide.
What is the SMILES notation for 2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide?
The canonical SMILES for 2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NCc2cc(-c3cccc(C=O)c3)ccc2O)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide?
The InChIKey is IVONGXFCZVCMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-2-10-30-20-7-8-21(22(25)13-20)24(29)26-14-19-12-18(6-9-23(19)28)17-5-3-4-16(11-17)15-27/h3-9,11-13,15,28H,2,10,14H2,1H3,(H,26,29).
What are the key properties of 2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide?
2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide has a molecular weight of 423.90 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide is sourced from PubChem (CID 89092614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).