4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid

C28H27F2NO5 — CID 162216330

IUPAC4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(CCCNC(=O)c1ccc2ccccc2c1)c1cc(F)c(OC2CCC(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C28H27F2NO5/c29-23-15-21(16-24(30)26(23)36-22-11-9-18(10-12-22)28(34)35)25(32)6-3-13-31-27(33)20-8-7-17-4-1-2-5-19(17)14-20/h1-2,4-5,7-8,14-16,18,22H,3,6,9-13H2,(H,31,33)(H,34,35)
InChIKeyZTMZEZJWVURGDM-UHFFFAOYSA-N
MW495.52 g/mol
LogP5.53
Rot. Bonds9

About 4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 162216330) has the molecular formula C28H27F2NO5 and a molecular weight of 495.52 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID162216330
Molecular FormulaC28H27F2NO5
Molecular Weight495.52 g/mol
Exact Mass495.19
IUPAC Name4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(CCCNC(=O)c1ccc2ccccc2c1)c1cc(F)c(OC2CCC(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C28H27F2NO5/c29-23-15-21(16-24(30)26(23)36-22-11-9-18(10-12-22)28(34)35)25(32)6-3-13-31-27(33)20-8-7-17-4-1-2-5-19(17)14-20/h1-2,4-5,7-8,14-16,18,22H,3,6,9-13H2,(H,31,33)(H,34,35)
InChIKeyZTMZEZJWVURGDM-UHFFFAOYSA-N
XLogP5.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.53
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

4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 160709675
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]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 149400375
4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 159072096
4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 158490997
4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid
CID 158179242
4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 152853395
N-[4-(4-aminophenyl)-4-oxobutyl]naphthalene-2-carboxamide
CID 161474898
4-[3-(naphthalene-2-carbonylamino)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229008
4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid
CID 159163284
4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid
CID 159483050
N-[4-(naphthalene-2-carbonylamino)butyl]naphthalene-2-carboxamide
CID 101181857

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 162216330) is 4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid is O=C(CCCNC(=O)c1ccc2ccccc2c1)c1cc(F)c(OC2CCC(C(=O)O)CC2)c(F)c1.
What is the InChIKey of 4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is ZTMZEZJWVURGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2NO5/c29-23-15-21(16-24(30)26(23)36-22-11-9-18(10-12-22)28(34)35)25(32)6-3-13-31-27(33)20-8-7-17-4-1-2-5-19(17)14-20/h1-2,4-5,7-8,14-16,18,22H,3,6,9-13H2,(H,31,33)(H,34,35).
What are the key properties of 4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid?
4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 495.52 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162216330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).