(2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate

C19H27FO7 — CID 142875989

IUPAC(2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1ccc(OC(=O)CCOCCOCCOCCOCCC=O)c(F)c1
InChIInChI=1S/C19H27FO7/c1-16-3-4-18(17(20)15-16)27-19(22)5-8-24-10-12-26-14-13-25-11-9-23-7-2-6-21/h3-4,6,15H,2,5,7-14H2,1H3
InChIKeyHGYODQGTBUXGOF-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.09
Rot. Bonds16

About (2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate

(2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 142875989) has the molecular formula C19H27FO7 and a molecular weight of 386.42 g/mol. Its IUPAC name is (2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate
PubChem CID142875989
Molecular FormulaC19H27FO7
Molecular Weight386.42 g/mol
Exact Mass386.17
IUPAC Name(2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1ccc(OC(=O)CCOCCOCCOCCOCCC=O)c(F)c1
InChIInChI=1S/C19H27FO7/c1-16-3-4-18(17(20)15-16)27-19(22)5-8-24-10-12-26-14-13-25-11-9-23-7-2-6-21/h3-4,6,15H,2,5,7-14H2,1H3
InChIKeyHGYODQGTBUXGOF-UHFFFAOYSA-N
XLogP2.09
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1,4-dimethylbenzene;methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
CID 142876062
3-[2-[2-[2-(2-fluoro-4-propylphenoxy)ethoxy]ethoxy]ethoxy]propanal
CID 176954781
[4-(4-methylphenyl)phenyl] 4-oxobutanoate
CID 142352352
(2,4-dimethylphenyl) 3-aminopropanoate
CID 82112021
1-(2-fluoro-4-methylphenoxy)ethanol
CID 134488224
(2-methoxy-4-methylphenyl) 3-aminopropanoate
CID 94256158
5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate
CID 91692766
[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032433
[2-fluoro-4-(4-fluorophenyl)phenyl] pentanoate
CID 54239490
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4-formylbenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 75534964
[2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate
CID 23174129
(2,4-difluorophenyl) propanoate
CID 18525986

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate (CID 142875989) is (2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate is Cc1ccc(OC(=O)CCOCCOCCOCCOCCC=O)c(F)c1.
What is the InChIKey of (2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is HGYODQGTBUXGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO7/c1-16-3-4-18(17(20)15-16)27-19(22)5-8-24-10-12-26-14-13-25-11-9-23-7-2-6-21/h3-4,6,15H,2,5,7-14H2,1H3.
What are the key properties of (2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate?
(2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 386.42 g/mol, XLogP of 2.09, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylphenyl) 3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 142875989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).