[3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate

C18H17Cl2NO4 — CID 17341804

IUPAC[3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H17Cl2NO4/c1-12(22)25-15-5-2-4-14(11-15)21-18(23)6-3-9-24-17-8-7-13(19)10-16(17)20/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,21,23)
InChIKeyLKBSEOAGULZVQQ-UHFFFAOYSA-N
MW382.24 g/mol
LogP4.72
Rot. Bonds7

About [3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate

[3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate (PubChem CID 17341804) has the molecular formula C18H17Cl2NO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is [3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate
PubChem CID17341804
Molecular FormulaC18H17Cl2NO4
Molecular Weight382.24 g/mol
Exact Mass381.05
IUPAC Name[3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H17Cl2NO4/c1-12(22)25-15-5-2-4-14(11-15)21-18(23)6-3-9-24-17-8-7-13(19)10-16(17)20/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,21,23)
InChIKeyLKBSEOAGULZVQQ-UHFFFAOYSA-N
XLogP4.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenoxy)-N-[3-(propanoylamino)phenyl]butanamide
CID 17188242
4-(2,4-dichlorophenoxy)-N-(3-hydroxyphenyl)butanamide
CID 601178
4-(2,4-dichlorophenoxy)-N-[3-[(1R)-1-hydroxyethyl]phenyl]butanamide
CID 40793146
4-(2,4-dichlorophenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 2282471
N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]cyclopropanecarboxamide
CID 38324971
N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17095167
N-(6-chloro-3-pyridinyl)-4-(2,4-dichlorophenoxy)butanamide
CID 54787916
4-(2,4-dichlorophenoxy)-N-(3,5-difluorophenyl)butanamide
CID 17271736
N-[3-[[2-(2,4-dichlorophenoxy)acetyl]amino]phenyl]hexanamide
CID 26161184
4-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)butanamide
CID 2838387
N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]benzamide
CID 17235361
4-(2,4-dichlorophenoxy)-N-naphthalen-1-ylbutanamide
CID 2177409

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate?
The IUPAC name of [3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate (CID 17341804) is [3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate.
What is the SMILES notation for [3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate?
The canonical SMILES for [3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate is CC(=O)Oc1cccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate?
The InChIKey is LKBSEOAGULZVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO4/c1-12(22)25-15-5-2-4-14(11-15)21-18(23)6-3-9-24-17-8-7-13(19)10-16(17)20/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,21,23).
What are the key properties of [3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate?
[3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate has a molecular weight of 382.24 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate is sourced from PubChem (CID 17341804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).