5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid

C14H17F2NO5 — CID 119234202

IUPAC5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid
SMILESCOc1ccc(C(=O)NCCCCC(=O)O)cc1OC(F)F
InChIInChI=1S/C14H17F2NO5/c1-21-10-6-5-9(8-11(10)22-14(15)16)13(20)17-7-3-2-4-12(18)19/h5-6,8,14H,2-4,7H2,1H3,(H,17,20)(H,18,19)
InChIKeyZYBARNVKFYJFEZ-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.28
Rot. Bonds9

About 5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid

5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid (PubChem CID 119234202) has the molecular formula C14H17F2NO5 and a molecular weight of 317.29 g/mol. Its IUPAC name is 5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid
PubChem CID119234202
Molecular FormulaC14H17F2NO5
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC Name5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid
SMILESCOc1ccc(C(=O)NCCCCC(=O)O)cc1OC(F)F
InChIInChI=1S/C14H17F2NO5/c1-21-10-6-5-9(8-11(10)22-14(15)16)13(20)17-7-3-2-4-12(18)19/h5-6,8,14H,2-4,7H2,1H3,(H,17,20)(H,18,19)
InChIKeyZYBARNVKFYJFEZ-UHFFFAOYSA-N
XLogP2.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethoxy)-4-methoxy-N-(3-phenoxypropyl)benzamide
CID 55739120
N-(2-aminoethyl)-3-(difluoromethoxy)-4-methoxybenzamide
CID 119383172
6-[(4-fluoro-3-methoxybenzoyl)amino]hexanoic acid
CID 81283430
4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid
CID 119352935
2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid
CID 119241438
7-[(3-methoxy-4-methylbenzoyl)amino]heptanoic acid
CID 24701058
6-[(4-hydroxy-3-methoxybenzoyl)amino]hexanoic acid
CID 54200792
4-(difluoromethoxy)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 78783270
4-(difluoromethoxy)-3-methoxy-N-propylbenzamide
CID 78768368
3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide
CID 55741143
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
3-(difluoromethoxy)-4-methoxy-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 55803051

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid?
The IUPAC name of 5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid (CID 119234202) is 5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid is COc1ccc(C(=O)NCCCCC(=O)O)cc1OC(F)F.
What is the InChIKey of 5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid?
The InChIKey is ZYBARNVKFYJFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO5/c1-21-10-6-5-9(8-11(10)22-14(15)16)13(20)17-7-3-2-4-12(18)19/h5-6,8,14H,2-4,7H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid?
5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid has a molecular weight of 317.29 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid is sourced from PubChem (CID 119234202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).