ethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate

C38H43NO5 — CID 70684179

IUPACethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cccc(OCc4ccccc4)c3)cc2)C(C)C)c1
InChIInChI=1S/C38H43NO5/c1-4-42-37(40)19-9-6-10-24-43-35-17-11-15-31(25-35)27-39(29(2)3)38(41)33-22-20-32(21-23-33)34-16-12-18-36(26-34)44-28-30-13-7-5-8-14-30/h5,7-8,11-18,20-23,25-26,29H,4,6,9-10,19,24,27-28H2,1-3H3
InChIKeyQREDLVUFXAYDFF-UHFFFAOYSA-N
MW593.76 g/mol
LogP8.49
Rot. Bonds16

About ethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate

ethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (PubChem CID 70684179) has the molecular formula C38H43NO5 and a molecular weight of 593.76 g/mol. Its IUPAC name is ethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
PubChem CID70684179
Molecular FormulaC38H43NO5
Molecular Weight593.76 g/mol
Exact Mass593.31
IUPAC Nameethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cccc(OCc4ccccc4)c3)cc2)C(C)C)c1
InChIInChI=1S/C38H43NO5/c1-4-42-37(40)19-9-6-10-24-43-35-17-11-15-31(25-35)27-39(29(2)3)38(41)33-22-20-32(21-23-33)34-16-12-18-36(26-34)44-28-30-13-7-5-8-14-30/h5,7-8,11-18,20-23,25-26,29H,4,6,9-10,19,24,27-28H2,1-3H3
InChIKeyQREDLVUFXAYDFF-UHFFFAOYSA-N
XLogP8.49
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (CID 70684179) is ethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cccc(OCc4ccccc4)c3)cc2)C(C)C)c1.
What is the InChIKey of ethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The InChIKey is QREDLVUFXAYDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43NO5/c1-4-42-37(40)19-9-6-10-24-43-35-17-11-15-31(25-35)27-39(29(2)3)38(41)33-22-20-32(21-23-33)34-16-12-18-36(26-34)44-28-30-13-7-5-8-14-30/h5,7-8,11-18,20-23,25-26,29H,4,6,9-10,19,24,27-28H2,1-3H3.
What are the key properties of ethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
ethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate has a molecular weight of 593.76 g/mol, XLogP of 8.49, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[[4-(3-phenylmethoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is sourced from PubChem (CID 70684179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).