ethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate

C38H41NO7 — CID 70112718

IUPACethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate
SMILESCCOC(=O)CC(C)Oc1ccc(OCCC(C(=O)OCC)N(Cc2ccccc2)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C38H41NO7/c1-4-43-36(40)26-28(3)46-34-22-20-33(21-23-34)45-25-24-35(38(42)44-5-2)39(27-29-12-8-6-9-13-29)37(41)32-18-16-31(17-19-32)30-14-10-7-11-15-30/h6-23,28,35H,4-5,24-27H2,1-3H3
InChIKeyCRSIVSZQXOBJTA-UHFFFAOYSA-N
MW623.75 g/mol
LogP7.12
Rot. Bonds16

About ethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate

ethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate (PubChem CID 70112718) has the molecular formula C38H41NO7 and a molecular weight of 623.75 g/mol. Its IUPAC name is ethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate
PubChem CID70112718
Molecular FormulaC38H41NO7
Molecular Weight623.75 g/mol
Exact Mass623.29
IUPAC Nameethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate
SMILESCCOC(=O)CC(C)Oc1ccc(OCCC(C(=O)OCC)N(Cc2ccccc2)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C38H41NO7/c1-4-43-36(40)26-28(3)46-34-22-20-33(21-23-34)45-25-24-35(38(42)44-5-2)39(27-29-12-8-6-9-13-29)37(41)32-18-16-31(17-19-32)30-14-10-7-11-15-30/h6-23,28,35H,4-5,24-27H2,1-3H3
InChIKeyCRSIVSZQXOBJTA-UHFFFAOYSA-N
XLogP7.12
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate with MolForge

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Related Compounds

ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate
CID 67763826
ethyl 3-[benzyl-(4-propoxybenzoyl)amino]propanoate
CID 43910678
ethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate
CID 43910693
ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate
CID 43910737
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
N-benzyl-N-[2-[benzyl-(4-propoxybenzoyl)amino]ethyl]-4-propoxybenzamide
CID 4939619
ethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
CID 70696719
[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046632
N-benzyl-4-(4-methylphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132615740
3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid
CID 158794759
ethyl 2-[methyl-(4-phenylbenzoyl)amino]acetate
CID 54785078
1-[4-[2-[[(2R)-1-phenylpropan-2-yl]amino]ethoxy]phenyl]propan-1-one
CID 92938916

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate?
The IUPAC name of ethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate (CID 70112718) is ethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate.
What is the SMILES notation for ethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate?
The canonical SMILES for ethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate is CCOC(=O)CC(C)Oc1ccc(OCCC(C(=O)OCC)N(Cc2ccccc2)C(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate?
The InChIKey is CRSIVSZQXOBJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41NO7/c1-4-43-36(40)26-28(3)46-34-22-20-33(21-23-34)45-25-24-35(38(42)44-5-2)39(27-29-12-8-6-9-13-29)37(41)32-18-16-31(17-19-32)30-14-10-7-11-15-30/h6-23,28,35H,4-5,24-27H2,1-3H3.
What are the key properties of ethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate?
ethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate has a molecular weight of 623.75 g/mol, XLogP of 7.12, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-(4-phenylbenzoyl)amino]-4-[4-(4-ethoxy-4-oxobutan-2-yl)oxyphenoxy]butanoate is sourced from PubChem (CID 70112718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).