ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate

C37H39ClN2O6 — CID 69352784

IUPACethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate
SMILESCCOC(=O)CCCN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1Oc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C37H39ClN2O6/c1-5-44-34(41)15-10-22-40(35(42)29-18-16-28(17-19-29)27-12-7-6-8-13-27)32-21-20-30(38)24-33(32)45-31-14-9-11-26(23-31)25-39-36(43)46-37(2,3)4/h6-9,11-14,16-21,23-24H,5,10,15,22,25H2,1-4H3,(H,39,43)
InChIKeyXJGVFWGFXVQTBE-UHFFFAOYSA-N
MW643.18 g/mol
LogP8.81
Rot. Bonds12

About ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate

ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate (PubChem CID 69352784) has the molecular formula C37H39ClN2O6 and a molecular weight of 643.18 g/mol. Its IUPAC name is ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate
PubChem CID69352784
Molecular FormulaC37H39ClN2O6
Molecular Weight643.18 g/mol
Exact Mass642.25
IUPAC Nameethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate
SMILESCCOC(=O)CCCN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1Oc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C37H39ClN2O6/c1-5-44-34(41)15-10-22-40(35(42)29-18-16-28(17-19-29)27-12-7-6-8-13-27)32-21-20-30(38)24-33(32)45-31-14-9-11-26(23-31)25-39-36(43)46-37(2,3)4/h6-9,11-14,16-21,23-24H,5,10,15,22,25H2,1-4H3,(H,39,43)
InChIKeyXJGVFWGFXVQTBE-UHFFFAOYSA-N
XLogP8.81
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.18
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate?
The IUPAC name of ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate (CID 69352784) is ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate.
What is the SMILES notation for ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate?
The canonical SMILES for ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate is CCOC(=O)CCCN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1Oc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate?
The InChIKey is XJGVFWGFXVQTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN2O6/c1-5-44-34(41)15-10-22-40(35(42)29-18-16-28(17-19-29)27-12-7-6-8-13-27)32-21-20-30(38)24-33(32)45-31-14-9-11-26(23-31)25-39-36(43)46-37(2,3)4/h6-9,11-14,16-21,23-24H,5,10,15,22,25H2,1-4H3,(H,39,43).
What are the key properties of ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate?
ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate has a molecular weight of 643.18 g/mol, XLogP of 8.81, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate is sourced from PubChem (CID 69352784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).