ethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate

C32H39NO5 — CID 59210572

IUPACethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate
SMILESCCOC(=O)CCCCC(CNc1ccccc1OCc1ccccc1)Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C32H39NO5/c1-3-36-31(34)17-11-8-14-27(22-25-18-20-28(21-19-25)32(35)37-4-2)23-33-29-15-9-10-16-30(29)38-24-26-12-6-5-7-13-26/h5-7,9-10,12-13,15-16,18-21,27,33H,3-4,8,11,14,17,22-24H2,1-2H3
InChIKeyRQTSAMXZVJYEDN-UHFFFAOYSA-N
MW517.67 g/mol
LogP6.84
Rot. Bonds16

About ethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate

ethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate (PubChem CID 59210572) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is ethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate
PubChem CID59210572
Molecular FormulaC32H39NO5
Molecular Weight517.67 g/mol
Exact Mass517.28
IUPAC Nameethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate
SMILESCCOC(=O)CCCCC(CNc1ccccc1OCc1ccccc1)Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C32H39NO5/c1-3-36-31(34)17-11-8-14-27(22-25-18-20-28(21-19-25)32(35)37-4-2)23-33-29-15-9-10-16-30(29)38-24-26-12-6-5-7-13-26/h5-7,9-10,12-13,15-16,18-21,27,33H,3-4,8,11,14,17,22-24H2,1-2H3
InChIKeyRQTSAMXZVJYEDN-UHFFFAOYSA-N
XLogP6.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate?
The IUPAC name of ethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate (CID 59210572) is ethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate.
What is the SMILES notation for ethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate?
The canonical SMILES for ethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate is CCOC(=O)CCCCC(CNc1ccccc1OCc1ccccc1)Cc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate?
The InChIKey is RQTSAMXZVJYEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO5/c1-3-36-31(34)17-11-8-14-27(22-25-18-20-28(21-19-25)32(35)37-4-2)23-33-29-15-9-10-16-30(29)38-24-26-12-6-5-7-13-26/h5-7,9-10,12-13,15-16,18-21,27,33H,3-4,8,11,14,17,22-24H2,1-2H3.
What are the key properties of ethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate?
ethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate has a molecular weight of 517.67 g/mol, XLogP of 6.84, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate is sourced from PubChem (CID 59210572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).