ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate

C23H28FNO4 — CID 139937361

IUPACethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate
SMILESCCOC(=O)C(CCCCCc1ccc(OCc2ccc(F)cc2)cc1)C(N)=O
InChIInChI=1S/C23H28FNO4/c1-2-28-23(27)21(22(25)26)7-5-3-4-6-17-10-14-20(15-11-17)29-16-18-8-12-19(24)13-9-18/h8-15,21H,2-7,16H2,1H3,(H2,25,26)
InChIKeyYTPXBDQHVZRJGP-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.17
Rot. Bonds12

About ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate

ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate (PubChem CID 139937361) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate.

Molecular Properties

Compound Nameethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate
PubChem CID139937361
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Nameethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate
SMILESCCOC(=O)C(CCCCCc1ccc(OCc2ccc(F)cc2)cc1)C(N)=O
InChIInChI=1S/C23H28FNO4/c1-2-28-23(27)21(22(25)26)7-5-3-4-6-17-10-14-20(15-11-17)29-16-18-8-12-19(24)13-9-18/h8-15,21H,2-7,16H2,1H3,(H2,25,26)
InChIKeyYTPXBDQHVZRJGP-UHFFFAOYSA-N
XLogP4.17
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate
CID 139937367
ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate
CID 23047741
diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate
CID 5011278
methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate
CID 139937384
2-chloro-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoic acid
CID 139937334
3-[4-[(4-fluorophenyl)methoxy]phenyl]propanamide
CID 91686884
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
butyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 13176542
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyiminoheptanoate
CID 139937310
2-(4-nonylphenoxy)acetamide
CID 54388059

Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate?
The IUPAC name of ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate (CID 139937361) is ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate.
What is the SMILES notation for ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate?
The canonical SMILES for ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate is CCOC(=O)C(CCCCCc1ccc(OCc2ccc(F)cc2)cc1)C(N)=O.
What is the InChIKey of ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate?
The InChIKey is YTPXBDQHVZRJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO4/c1-2-28-23(27)21(22(25)26)7-5-3-4-6-17-10-14-20(15-11-17)29-16-18-8-12-19(24)13-9-18/h8-15,21H,2-7,16H2,1H3,(H2,25,26).
What are the key properties of ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate?
ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate has a molecular weight of 401.48 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate is sourced from PubChem (CID 139937361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).