4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide

C19H20Cl3NO3 — CID 4274925

IUPAC4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide
SMILESCCCCOc1ccc(-c2ccc(C(=O)NC(O)C(Cl)(Cl)Cl)cc2)cc1
InChIInChI=1S/C19H20Cl3NO3/c1-2-3-12-26-16-10-8-14(9-11-16)13-4-6-15(7-5-13)17(24)23-18(25)19(20,21)22/h4-11,18,25H,2-3,12H2,1H3,(H,23,24)
InChIKeyOAEPOKPVBSEENH-UHFFFAOYSA-N
MW416.73 g/mol
LogP4.95
Rot. Bonds7

About 4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide

4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide (PubChem CID 4274925) has the molecular formula C19H20Cl3NO3 and a molecular weight of 416.73 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide
PubChem CID4274925
Molecular FormulaC19H20Cl3NO3
Molecular Weight416.73 g/mol
Exact Mass415.05
IUPAC Name4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide
SMILESCCCCOc1ccc(-c2ccc(C(=O)NC(O)C(Cl)(Cl)Cl)cc2)cc1
InChIInChI=1S/C19H20Cl3NO3/c1-2-3-12-26-16-10-8-14(9-11-16)13-4-6-15(7-5-13)17(24)23-18(25)19(20,21)22/h4-11,18,25H,2-3,12H2,1H3,(H,23,24)
InChIKeyOAEPOKPVBSEENH-UHFFFAOYSA-N
XLogP4.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.73
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-(4-butoxybenzoyl)-4-phenylbenzohydrazide
CID 3096307
4-[4-(3-chloropropoxy)phenyl]-N-propan-2-ylbenzamide
CID 18354763
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
2-[(4-butoxybenzoyl)amino]-2-cyclopropylacetic acid
CID 62695518
ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
CID 95635789
(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
CID 107564279
4-butoxy-N-tert-butylbenzamide
CID 60643031
4-pentoxybenzohydrazide
CID 2727702
N'-(4-butoxybenzoyl)-4-ethoxybenzohydrazide
CID 7979581
4-butoxy-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 103750873
4-heptoxy-N-(1-phenylpropyl)benzamide
CID 43911534
4-butoxy-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 27232734

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide?
The IUPAC name of 4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide (CID 4274925) is 4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide.
What is the SMILES notation for 4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide?
The canonical SMILES for 4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide is CCCCOc1ccc(-c2ccc(C(=O)NC(O)C(Cl)(Cl)Cl)cc2)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide?
The InChIKey is OAEPOKPVBSEENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3NO3/c1-2-3-12-26-16-10-8-14(9-11-16)13-4-6-15(7-5-13)17(24)23-18(25)19(20,21)22/h4-11,18,25H,2-3,12H2,1H3,(H,23,24).
What are the key properties of 4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide?
4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide has a molecular weight of 416.73 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide is sourced from PubChem (CID 4274925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).