3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate

C27H37NO4 — CID 4951564

IUPAC3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
SMILESCCCCCCCOc1ccc(NC(=O)CCCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C27H37NO4/c1-2-3-4-5-9-21-31-25-19-17-24(18-20-25)28-26(29)15-10-16-27(30)32-22-11-14-23-12-7-6-8-13-23/h6-8,12-13,17-20H,2-5,9-11,14-16,21-22H2,1H3,(H,28,29)
InChIKeyXZTBMMDHOQPLNZ-UHFFFAOYSA-N
MW439.60 g/mol
LogP6.32
Rot. Bonds16

About 3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate

3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate (PubChem CID 4951564) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
PubChem CID4951564
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
SMILESCCCCCCCOc1ccc(NC(=O)CCCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C27H37NO4/c1-2-3-4-5-9-21-31-25-19-17-24(18-20-25)28-26(29)15-10-16-27(30)32-22-11-14-23-12-7-6-8-13-23/h6-8,12-13,17-20H,2-5,9-11,14-16,21-22H2,1H3,(H,28,29)
InChIKeyXZTBMMDHOQPLNZ-UHFFFAOYSA-N
XLogP6.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate
CID 4939403
3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate
CID 17130608
N-(4-hexoxyphenyl)-2-[4-(3-phenylpropoxy)anilino]acetamide
CID 54825486
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
octyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711030
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54839712
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate
CID 4923695
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
CID 17130350
[2-(4-butylanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7729358
N,N'-bis[4-(2-phenylethoxy)phenyl]nonanediamide
CID 17067257

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate (CID 4951564) is 3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate is CCCCCCCOc1ccc(NC(=O)CCCC(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate?
The InChIKey is XZTBMMDHOQPLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-2-3-4-5-9-21-31-25-19-17-24(18-20-25)28-26(29)15-10-16-27(30)32-22-11-14-23-12-7-6-8-13-23/h6-8,12-13,17-20H,2-5,9-11,14-16,21-22H2,1H3,(H,28,29).
What are the key properties of 3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate?
3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate has a molecular weight of 439.60 g/mol, XLogP of 6.32, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate is sourced from PubChem (CID 4951564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).