methyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate

C23H28FNO3 — CID 138971344

IUPACmethyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate
SMILESCOC(=O)C(CC(C)(C)CCCNC(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C23H28FNO3/c1-23(2,16-20(22(27)28-3)17-8-5-4-6-9-17)14-7-15-25-21(26)18-10-12-19(24)13-11-18/h4-6,8-13,20H,7,14-16H2,1-3H3,(H,25,26)
InChIKeyNWANYQLWFPDMFY-UHFFFAOYSA-N
MW385.48 g/mol
LogP4.71
Rot. Bonds9

About methyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate

methyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate (PubChem CID 138971344) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is methyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate.

Molecular Properties

Compound Namemethyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate
PubChem CID138971344
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Namemethyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate
SMILESCOC(=O)C(CC(C)(C)CCCNC(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C23H28FNO3/c1-23(2,16-20(22(27)28-3)17-8-5-4-6-9-17)14-7-15-25-21(26)18-10-12-19(24)13-11-18/h4-6,8-13,20H,7,14-16H2,1-3H3,(H,25,26)
InChIKeyNWANYQLWFPDMFY-UHFFFAOYSA-N
XLogP4.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Tert-butyl-N-(2-phenylethyl)benzamide
CID 809340
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
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CID 209394
4-fluoro-N-(3-phenylpropyl)benzamide
CID 2164200
N-benzoyl-phenylalanine methyl ester
CID 569674
Phenacyl 3-benzamidopropanoate
CID 2556661
3-(4-Tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid
CID 4917667
Biphenyl-4-carboxylic acid (3,3-dimethyl-butyl)-amide
CID 11044208
4-((4-tert-Butylbenzamido)methyl)benzoic acid
CID 17360242
Ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041516
(E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 135304513
2'-[(Isobutylamino)carbonyl]-2-biphenylcarboxylic acid
CID 683373

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate?
The IUPAC name of methyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate (CID 138971344) is methyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate.
What is the SMILES notation for methyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate?
The canonical SMILES for methyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate is COC(=O)C(CC(C)(C)CCCNC(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of methyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate?
The InChIKey is NWANYQLWFPDMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-23(2,16-20(22(27)28-3)17-8-5-4-6-9-17)14-7-15-25-21(26)18-10-12-19(24)13-11-18/h4-6,8-13,20H,7,14-16H2,1-3H3,(H,25,26).
What are the key properties of methyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate?
methyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate has a molecular weight of 385.48 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-fluorobenzoyl)amino]-4,4-dimethyl-2-phenylheptanoate is sourced from PubChem (CID 138971344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).