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

C31H36FNO4 — CID 70696719

IUPACethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cccc(F)c3)cc2)C(C)C)c1
InChIInChI=1S/C31H36FNO4/c1-4-36-30(34)14-6-5-7-19-37-29-13-8-10-24(20-29)22-33(23(2)3)31(35)26-17-15-25(16-18-26)27-11-9-12-28(32)21-27/h8-13,15-18,20-21,23H,4-7,14,19,22H2,1-3H3
InChIKeyHPGDDXCDUBSENW-UHFFFAOYSA-N
MW505.63 g/mol
LogP7.05
Rot. Bonds13

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

ethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (PubChem CID 70696719) has the molecular formula C31H36FNO4 and a molecular weight of 505.63 g/mol. Its IUPAC name is ethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
PubChem CID70696719
Molecular FormulaC31H36FNO4
Molecular Weight505.63 g/mol
Exact Mass505.26
IUPAC Nameethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cccc(F)c3)cc2)C(C)C)c1
InChIInChI=1S/C31H36FNO4/c1-4-36-30(34)14-6-5-7-19-37-29-13-8-10-24(20-29)22-33(23(2)3)31(35)26-17-15-25(16-18-26)27-11-9-12-28(32)21-27/h8-13,15-18,20-21,23H,4-7,14,19,22H2,1-3H3
InChIKeyHPGDDXCDUBSENW-UHFFFAOYSA-N
XLogP7.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate
CID 70696720
carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate
CID 71598395
carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
CID 71598431
carboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
CID 71598273
6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 70696708
carboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
CID 71597935
ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate
CID 55809428
N-[(3-aminophenyl)methyl]-3-fluoro-N-propan-2-ylbenzamide
CID 43460200
2-amino-N-[(3-ethoxyphenyl)methyl]-N-propan-2-ylacetamide
CID 39353229
ethyl 3-[3-(4-hydroxyphenyl)phenoxy]propanoate
CID 174425410
4-[3-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]benzamide
CID 58276753
ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate
CID 135979317

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (CID 70696719) is ethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cccc(F)c3)cc2)C(C)C)c1.
What is the InChIKey of ethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The InChIKey is HPGDDXCDUBSENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FNO4/c1-4-36-30(34)14-6-5-7-19-37-29-13-8-10-24(20-29)22-33(23(2)3)31(35)26-17-15-25(16-18-26)27-11-9-12-28(32)21-27/h8-13,15-18,20-21,23H,4-7,14,19,22H2,1-3H3.
What are the key properties of ethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
ethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate has a molecular weight of 505.63 g/mol, XLogP of 7.05, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is sourced from PubChem (CID 70696719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).