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

C39H43ClN2O6 — CID 69353526

IUPACethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate
SMILESCCOC(=O)CCCN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1Oc1cccc(C(C)(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C39H43ClN2O6/c1-7-46-35(43)17-12-24-42(36(44)29-20-18-28(19-21-29)27-13-9-8-10-14-27)33-23-22-31(40)26-34(33)47-32-16-11-15-30(25-32)39(5,6)41-37(45)48-38(2,3)4/h8-11,13-16,18-23,25-26H,7,12,17,24H2,1-6H3,(H,41,45)
InChIKeyIMVDRCAARDPVSW-UHFFFAOYSA-N
MW671.23 g/mol
LogP9.55
Rot. Bonds12

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

ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate (PubChem CID 69353526) has the molecular formula C39H43ClN2O6 and a molecular weight of 671.23 g/mol. Its IUPAC name is ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate
PubChem CID69353526
Molecular FormulaC39H43ClN2O6
Molecular Weight671.23 g/mol
Exact Mass670.28
IUPAC Nameethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate
SMILESCCOC(=O)CCCN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1Oc1cccc(C(C)(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C39H43ClN2O6/c1-7-46-35(43)17-12-24-42(36(44)29-20-18-28(19-21-29)27-13-9-8-10-14-27)33-23-22-31(40)26-34(33)47-32-16-11-15-30(25-32)39(5,6)41-37(45)48-38(2,3)4/h8-11,13-16,18-23,25-26H,7,12,17,24H2,1-6H3,(H,41,45)
InChIKeyIMVDRCAARDPVSW-UHFFFAOYSA-N
XLogP9.55
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.23
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate?
The IUPAC name of ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate (CID 69353526) is ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate.
What is the SMILES notation for ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate?
The canonical SMILES for ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate is CCOC(=O)CCCN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1Oc1cccc(C(C)(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate?
The InChIKey is IMVDRCAARDPVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClN2O6/c1-7-46-35(43)17-12-24-42(36(44)29-20-18-28(19-21-29)27-13-9-8-10-14-27)33-23-22-31(40)26-34(33)47-32-16-11-15-30(25-32)39(5,6)41-37(45)48-38(2,3)4/h8-11,13-16,18-23,25-26H,7,12,17,24H2,1-6H3,(H,41,45).
What are the key properties of ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate?
ethyl 4-[4-chloro-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate has a molecular weight of 671.23 g/mol, XLogP of 9.55, 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-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate is sourced from PubChem (CID 69353526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).