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

C35H35ClN2O6 — CID 21072930

IUPACethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1Oc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C35H35ClN2O6/c1-5-42-32(39)23-38(33(40)27-16-14-26(15-17-27)25-11-7-6-8-12-25)30-19-18-28(36)21-31(30)43-29-13-9-10-24(20-29)22-37-34(41)44-35(2,3)4/h6-21H,5,22-23H2,1-4H3,(H,37,41)
InChIKeyDKTRBQPDCHBWNS-UHFFFAOYSA-N
MW615.13 g/mol
LogP8.03
Rot. Bonds10

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

ethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate (PubChem CID 21072930) has the molecular formula C35H35ClN2O6 and a molecular weight of 615.13 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate
PubChem CID21072930
Molecular FormulaC35H35ClN2O6
Molecular Weight615.13 g/mol
Exact Mass614.22
IUPAC Nameethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1Oc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C35H35ClN2O6/c1-5-42-32(39)23-38(33(40)27-16-14-26(15-17-27)25-11-7-6-8-12-25)30-19-18-28(36)21-31(30)43-29-13-9-10-24(20-29)22-37-34(41)44-35(2,3)4/h6-21H,5,22-23H2,1-4H3,(H,37,41)
InChIKeyDKTRBQPDCHBWNS-UHFFFAOYSA-N
XLogP8.03
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.13
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate?
The IUPAC name of ethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate (CID 21072930) is ethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate?
The canonical SMILES for ethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate is CCOC(=O)CN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1Oc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate?
The InChIKey is DKTRBQPDCHBWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN2O6/c1-5-42-32(39)23-38(33(40)27-16-14-26(15-17-27)25-11-7-6-8-12-25)30-19-18-28(36)21-31(30)43-29-13-9-10-24(20-29)22-37-34(41)44-35(2,3)4/h6-21H,5,22-23H2,1-4H3,(H,37,41).
What are the key properties of ethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate?
ethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate has a molecular weight of 615.13 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate is sourced from PubChem (CID 21072930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).