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

C25H23ClFNO4 — CID 89092679

IUPAC2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide
SMILESCOc1ccc(-c2cc(F)cc(C=O)c2)cc1CNC(=O)c1ccc(OC(C)C)cc1Cl
InChIInChI=1S/C25H23ClFNO4/c1-15(2)32-21-5-6-22(23(26)12-21)25(30)28-13-19-10-17(4-7-24(19)31-3)18-8-16(14-29)9-20(27)11-18/h4-12,14-15H,13H2,1-3H3,(H,28,30)
InChIKeyYCIZPGHWSWMDJO-UHFFFAOYSA-N
MW455.91 g/mol
LogP5.68
Rot. Bonds8

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

2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide (PubChem CID 89092679) 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-propan-2-yloxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide
PubChem CID89092679
Molecular FormulaC25H23ClFNO4
Molecular Weight455.91 g/mol
Exact Mass455.13
IUPAC Name2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide
SMILESCOc1ccc(-c2cc(F)cc(C=O)c2)cc1CNC(=O)c1ccc(OC(C)C)cc1Cl
InChIInChI=1S/C25H23ClFNO4/c1-15(2)32-21-5-6-22(23(26)12-21)25(30)28-13-19-10-17(4-7-24(19)31-3)18-8-16(14-29)9-20(27)11-18/h4-12,14-15H,13H2,1-3H3,(H,28,30)
InChIKeyYCIZPGHWSWMDJO-UHFFFAOYSA-N
XLogP5.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.91
LogP ≤ 55.68
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-methoxyphenyl]methyl]-4-propoxybenzamide
CID 89092645
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
CID 89092745
5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid
CID 59219194
3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219284
2,4-dichloro-N-[[5-(3-formylphenyl)-2-propan-2-yloxyphenyl]methyl]benzamide
CID 89092727
2,4-dichloro-N-[[5-(2-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]benzamide
CID 89092609
2,4-dichloro-N-[[5-(2-fluoro-3-formylphenyl)-2-methoxyphenyl]methyl]benzamide
CID 89092722
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid
CID 91288069
2-chloro-5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]benzoic acid
CID 59219274
2,4-dichloro-N-[[5-(5-formylfuran-2-yl)-2-methoxyphenyl]methyl]benzamide
CID 89092764
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide (CID 89092679) is 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide is COc1ccc(-c2cc(F)cc(C=O)c2)cc1CNC(=O)c1ccc(OC(C)C)cc1Cl.
What is the InChIKey of 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide?
The InChIKey is YCIZPGHWSWMDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO4/c1-15(2)32-21-5-6-22(23(26)12-21)25(30)28-13-19-10-17(4-7-24(19)31-3)18-8-16(14-29)9-20(27)11-18/h4-12,14-15H,13H2,1-3H3,(H,28,30).
What are the key properties of 2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide?
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide has a molecular weight of 455.91 g/mol, XLogP of 5.68, 8 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-propan-2-yloxybenzamide is sourced from PubChem (CID 89092679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).