ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate

C29H33N3O4 — CID 70074078

IUPACethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1cccc(Oc2ccccc2)c1)NC(=O)CCCCc1ccc(C=NN)cc1
InChIInChI=1S/C29H33N3O4/c1-2-35-29(34)27(20-24-10-8-13-26(19-24)36-25-11-4-3-5-12-25)32-28(33)14-7-6-9-22-15-17-23(18-16-22)21-31-30/h3-5,8,10-13,15-19,21,27H,2,6-7,9,14,20,30H2,1H3,(H,32,33)
InChIKeyQFQCGRNPYCBRGC-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.77
Rot. Bonds13

About ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate

ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate (PubChem CID 70074078) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate
PubChem CID70074078
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Nameethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1cccc(Oc2ccccc2)c1)NC(=O)CCCCc1ccc(C=NN)cc1
InChIInChI=1S/C29H33N3O4/c1-2-35-29(34)27(20-24-10-8-13-26(19-24)36-25-11-4-3-5-12-25)32-28(33)14-7-6-9-22-15-17-23(18-16-22)21-31-30/h3-5,8,10-13,15-19,21,27H,2,6-7,9,14,20,30H2,1H3,(H,32,33)
InChIKeyQFQCGRNPYCBRGC-UHFFFAOYSA-N
XLogP4.77
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid
CID 67858747
ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate
CID 70073723
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate
CID 139655795
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate
CID 141467529
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate?
The IUPAC name of ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate (CID 70074078) is ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate is CCOC(=O)C(Cc1cccc(Oc2ccccc2)c1)NC(=O)CCCCc1ccc(C=NN)cc1.
What is the InChIKey of ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate?
The InChIKey is QFQCGRNPYCBRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-2-35-29(34)27(20-24-10-8-13-26(19-24)36-25-11-4-3-5-12-25)32-28(33)14-7-6-9-22-15-17-23(18-16-22)21-31-30/h3-5,8,10-13,15-19,21,27H,2,6-7,9,14,20,30H2,1H3,(H,32,33).
What are the key properties of ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate?
ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate has a molecular weight of 487.60 g/mol, XLogP of 4.77, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate is sourced from PubChem (CID 70074078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).