2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate

C30H35NO6 — CID 54069206

IUPAC2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate
SMILESO=C(CCCN(CCCC(=O)OCCOc1ccccc1)c1ccccc1)OCCOc1ccccc1
InChIInChI=1S/C30H35NO6/c32-29(36-24-22-34-27-14-6-2-7-15-27)18-10-20-31(26-12-4-1-5-13-26)21-11-19-30(33)37-25-23-35-28-16-8-3-9-17-28/h1-9,12-17H,10-11,18-25H2
InChIKeyMFERESGMTWQBPY-UHFFFAOYSA-N
MW505.61 g/mol
LogP5.30
Rot. Bonds17

About 2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate

2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate (PubChem CID 54069206) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is 2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate.

Molecular Properties

Compound Name2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate
PubChem CID54069206
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate
SMILESO=C(CCCN(CCCC(=O)OCCOc1ccccc1)c1ccccc1)OCCOc1ccccc1
InChIInChI=1S/C30H35NO6/c32-29(36-24-22-34-27-14-6-2-7-15-27)18-10-20-31(26-12-4-1-5-13-26)21-11-19-30(33)37-25-23-35-28-16-8-3-9-17-28/h1-9,12-17H,10-11,18-25H2
InChIKeyMFERESGMTWQBPY-UHFFFAOYSA-N
XLogP5.30
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate?
The IUPAC name of 2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate (CID 54069206) is 2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate.
What is the SMILES notation for 2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate?
The canonical SMILES for 2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate is O=C(CCCN(CCCC(=O)OCCOc1ccccc1)c1ccccc1)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate?
The InChIKey is MFERESGMTWQBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO6/c32-29(36-24-22-34-27-14-6-2-7-15-27)18-10-20-31(26-12-4-1-5-13-26)21-11-19-30(33)37-25-23-35-28-16-8-3-9-17-28/h1-9,12-17H,10-11,18-25H2.
What are the key properties of 2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate?
2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate has a molecular weight of 505.61 g/mol, XLogP of 5.30, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 4-(N-[4-oxo-4-(2-phenoxyethoxy)butyl]anilino)butanoate is sourced from PubChem (CID 54069206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).