4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid

C25H27ClFNO5 — CID 152853395

IUPAC4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)NCCCC(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2F)ccc1Cl
InChIInChI=1S/C25H27ClFNO5/c1-15-13-17(6-11-21(15)26)24(30)28-12-2-3-23(29)20-10-9-19(14-22(20)27)33-18-7-4-16(5-8-18)25(31)32/h6,9-11,13-14,16,18H,2-5,7-8,12H2,1H3,(H,28,30)(H,31,32)
InChIKeyTVUVJBMCSIROBE-UHFFFAOYSA-N
MW475.94 g/mol
LogP5.20
Rot. Bonds9

About 4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid

4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid (PubChem CID 152853395) has the molecular formula C25H27ClFNO5 and a molecular weight of 475.94 g/mol. Its IUPAC name is 4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
PubChem CID152853395
Molecular FormulaC25H27ClFNO5
Molecular Weight475.94 g/mol
Exact Mass475.16
IUPAC Name4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)NCCCC(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2F)ccc1Cl
InChIInChI=1S/C25H27ClFNO5/c1-15-13-17(6-11-21(15)26)24(30)28-12-2-3-23(29)20-10-9-19(14-22(20)27)33-18-7-4-16(5-8-18)25(31)32/h6,9-11,13-14,16,18H,2-5,7-8,12H2,1H3,(H,28,30)(H,31,32)
InChIKeyTVUVJBMCSIROBE-UHFFFAOYSA-N
XLogP5.20
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 161438065
4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid
CID 159483050
4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 149400375
4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 160709675
2-[1-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-2,5-difluorophenyl]piperidin-4-yl]acetic acid
CID 158392728
4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 162216330
4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 159072096
4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid
CID 159163284
4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide
CID 70840584
4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840518
4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 158490997
4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 70840596

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid (CID 152853395) is 4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid is Cc1cc(C(=O)NCCCC(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2F)ccc1Cl.
What is the InChIKey of 4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is TVUVJBMCSIROBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFNO5/c1-15-13-17(6-11-21(15)26)24(30)28-12-2-3-23(29)20-10-9-19(14-22(20)27)33-18-7-4-16(5-8-18)25(31)32/h6,9-11,13-14,16,18H,2-5,7-8,12H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?
4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 475.94 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 152853395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).