[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate

C19H19ClFNO4 — CID 7147965

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2cc(Cl)ccc2F)c1
InChIInChI=1S/C19H19ClFNO4/c1-13-4-2-5-15(10-13)25-9-3-6-19(24)26-12-18(23)22-17-11-14(20)7-8-16(17)21/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,22,23)
InChIKeyNQJXVCQULSEMAZ-UHFFFAOYSA-N
MW379.82 g/mol
LogP4.13
Rot. Bonds8

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 7147965) has the molecular formula C19H19ClFNO4 and a molecular weight of 379.82 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
PubChem CID7147965
Molecular FormulaC19H19ClFNO4
Molecular Weight379.82 g/mol
Exact Mass379.10
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2cc(Cl)ccc2F)c1
InChIInChI=1S/C19H19ClFNO4/c1-13-4-2-5-15(10-13)25-9-3-6-19(24)26-12-18(23)22-17-11-14(20)7-8-16(17)21/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,22,23)
InChIKeyNQJXVCQULSEMAZ-UHFFFAOYSA-N
XLogP4.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148116
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803669
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148014
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139425
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139420
N-(2-fluoro-5-methylphenyl)-3-(3-methylphenoxy)propanamide
CID 808300
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 46789649
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306733
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148015
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139426

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate (CID 7147965) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate is Cc1cccc(OCCCC(=O)OCC(=O)Nc2cc(Cl)ccc2F)c1.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is NQJXVCQULSEMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO4/c1-13-4-2-5-15(10-13)25-9-3-6-19(24)26-12-18(23)22-17-11-14(20)7-8-16(17)21/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,22,23).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 379.82 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 7147965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).