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

C25H23ClFNO4 — CID 89092645

IUPAC2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCc2cc(-c3cc(F)cc(C=O)c3)ccc2OC)c(Cl)c1
InChIInChI=1S/C25H23ClFNO4/c1-3-8-32-21-5-6-22(23(26)13-21)25(30)28-14-19-11-17(4-7-24(19)31-2)18-9-16(15-29)10-20(27)12-18/h4-7,9-13,15H,3,8,14H2,1-2H3,(H,28,30)
InChIKeyARNDJDOXLNUOCQ-UHFFFAOYSA-N
MW455.91 g/mol
LogP5.69
Rot. Bonds9

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

2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide (PubChem CID 89092645) has the molecular formula C25H23ClFNO4 and a molecular weight of 455.91 g/mol. Its IUPAC name is 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide
PubChem CID89092645
Molecular FormulaC25H23ClFNO4
Molecular Weight455.91 g/mol
Exact Mass455.13
IUPAC Name2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCc2cc(-c3cc(F)cc(C=O)c3)ccc2OC)c(Cl)c1
InChIInChI=1S/C25H23ClFNO4/c1-3-8-32-21-5-6-22(23(26)13-21)25(30)28-14-19-11-17(4-7-24(19)31-2)18-9-16(15-29)10-20(27)12-18/h4-7,9-13,15H,3,8,14H2,1-2H3,(H,28,30)
InChIKeyARNDJDOXLNUOCQ-UHFFFAOYSA-N
XLogP5.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.91
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
CID 89092745
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide
CID 89092679
2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide
CID 89092614
4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 59219070
2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
CID 89092796
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 59219172
2,4-dichloro-N-[[5-(2-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]benzamide
CID 89092609
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 59219230
5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid
CID 59219194
2,4-dichloro-N-[[5-(2-fluoro-3-formylphenyl)-2-methoxyphenyl]methyl]benzamide
CID 89092722
2-chloro-5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]benzoic acid
CID 59219274
2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid
CID 68634431

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide?
The IUPAC name of 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide (CID 89092645) is 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide.
What is the SMILES notation for 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide?
The canonical SMILES for 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NCc2cc(-c3cc(F)cc(C=O)c3)ccc2OC)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide?
The InChIKey is ARNDJDOXLNUOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO4/c1-3-8-32-21-5-6-22(23(26)13-21)25(30)28-14-19-11-17(4-7-24(19)31-2)18-9-16(15-29)10-20(27)12-18/h4-7,9-13,15H,3,8,14H2,1-2H3,(H,28,30).
What are the key properties of 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide?
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide has a molecular weight of 455.91 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide is sourced from PubChem (CID 89092645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).