4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid

C14H17F2NO6 — CID 119352935

IUPAC4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid
SMILESCOc1cc(C(=O)NCCCC(=O)O)cc(OC)c1OC(F)F
InChIInChI=1S/C14H17F2NO6/c1-21-9-6-8(13(20)17-5-3-4-11(18)19)7-10(22-2)12(9)23-14(15)16/h6-7,14H,3-5H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyNHUTXKMVGWOKQG-UHFFFAOYSA-N
MW333.29 g/mol
LogP1.90
Rot. Bonds9

About 4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid

4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid (PubChem CID 119352935) has the molecular formula C14H17F2NO6 and a molecular weight of 333.29 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid
PubChem CID119352935
Molecular FormulaC14H17F2NO6
Molecular Weight333.29 g/mol
Exact Mass333.10
IUPAC Name4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid
SMILESCOc1cc(C(=O)NCCCC(=O)O)cc(OC)c1OC(F)F
InChIInChI=1S/C14H17F2NO6/c1-21-9-6-8(13(20)17-5-3-4-11(18)19)7-10(22-2)12(9)23-14(15)16/h6-7,14H,3-5H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyNHUTXKMVGWOKQG-UHFFFAOYSA-N
XLogP1.90
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-4-(difluoromethoxy)-3,5-dimethoxybenzamide;hydrochloride
CID 119385630
5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid
CID 119234202
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
5-[(3-chloro-4,5-dimethoxybenzoyl)amino]pentanoic acid
CID 62032676
5-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]pentanoic acid
CID 119234605
N-(4-amino-4-oxobutyl)-3,4,5-trimethoxybenzamide
CID 5235271
5-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]pentanoic acid
CID 119234484
propan-2-yl 4-[(3,4,5-trimethoxybenzoyl)amino]butanoate
CID 3092235
6-[(4-fluoro-3-methoxybenzoyl)amino]hexanoic acid
CID 81283430
7-[(3-methoxy-4-methylbenzoyl)amino]heptanoic acid
CID 24701058
4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 28831828

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid (CID 119352935) is 4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid is COc1cc(C(=O)NCCCC(=O)O)cc(OC)c1OC(F)F.
What is the InChIKey of 4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid?
The InChIKey is NHUTXKMVGWOKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO6/c1-21-9-6-8(13(20)17-5-3-4-11(18)19)7-10(22-2)12(9)23-14(15)16/h6-7,14H,3-5H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid?
4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid has a molecular weight of 333.29 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid is sourced from PubChem (CID 119352935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).