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

C37H41NO5 — CID 70688428

IUPACethyl 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cccc(Oc4ccccc4)c3)cc2)C(C)C)c1
InChIInChI=1S/C37H41NO5/c1-4-41-36(39)19-9-6-10-24-42-34-17-11-13-29(25-34)27-38(28(2)3)37(40)31-22-20-30(21-23-31)32-14-12-18-35(26-32)43-33-15-7-5-8-16-33/h5,7-8,11-18,20-23,25-26,28H,4,6,9-10,19,24,27H2,1-3H3
InChIKeyWWRPRINVRSHUEL-UHFFFAOYSA-N
MW579.74 g/mol
LogP8.70
Rot. Bonds15

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

ethyl 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (PubChem CID 70688428) has the molecular formula C37H41NO5 and a molecular weight of 579.74 g/mol. Its IUPAC name is ethyl 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
PubChem CID70688428
Molecular FormulaC37H41NO5
Molecular Weight579.74 g/mol
Exact Mass579.30
IUPAC Nameethyl 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cccc(Oc4ccccc4)c3)cc2)C(C)C)c1
InChIInChI=1S/C37H41NO5/c1-4-41-36(39)19-9-6-10-24-42-34-17-11-13-29(25-34)27-38(28(2)3)37(40)31-22-20-30(21-23-31)32-14-12-18-35(26-32)43-33-15-7-5-8-16-33/h5,7-8,11-18,20-23,25-26,28H,4,6,9-10,19,24,27H2,1-3H3
InChIKeyWWRPRINVRSHUEL-UHFFFAOYSA-N
XLogP8.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (CID 70688428) is ethyl 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cccc(Oc4ccccc4)c3)cc2)C(C)C)c1.
What is the InChIKey of ethyl 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The InChIKey is WWRPRINVRSHUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO5/c1-4-41-36(39)19-9-6-10-24-42-34-17-11-13-29(25-34)27-38(28(2)3)37(40)31-22-20-30(21-23-31)32-14-12-18-35(26-32)43-33-15-7-5-8-16-33/h5,7-8,11-18,20-23,25-26,28H,4,6,9-10,19,24,27H2,1-3H3.
What are the key properties of ethyl 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
ethyl 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate has a molecular weight of 579.74 g/mol, XLogP of 8.70, 15 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-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is sourced from PubChem (CID 70688428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).