ethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate

C32H23Cl2F6NO5 — CID 91049612

IUPACethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate
SMILESCCOC(=O)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)c(Oc2ccc(OC)c(-c3ccccc3)c2)c(Cl)c1
InChIInChI=1S/C32H23Cl2F6NO5/c1-3-45-28(42)17-41(30(43)19-11-20(31(35,36)37)13-21(12-19)32(38,39)40)22-14-25(33)29(26(34)15-22)46-23-9-10-27(44-2)24(16-23)18-7-5-4-6-8-18/h4-16H,3,17H2,1-2H3
InChIKeyPCSUKQPMMRMILK-UHFFFAOYSA-N
MW686.43 g/mol
LogP9.71
Rot. Bonds9

About ethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate

ethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate (PubChem CID 91049612) has the molecular formula C32H23Cl2F6NO5 and a molecular weight of 686.43 g/mol. Its IUPAC name is ethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate
PubChem CID91049612
Molecular FormulaC32H23Cl2F6NO5
Molecular Weight686.43 g/mol
Exact Mass685.09
IUPAC Nameethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate
SMILESCCOC(=O)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)c(Oc2ccc(OC)c(-c3ccccc3)c2)c(Cl)c1
InChIInChI=1S/C32H23Cl2F6NO5/c1-3-45-28(42)17-41(30(43)19-11-20(31(35,36)37)13-21(12-19)32(38,39)40)22-14-25(33)29(26(34)15-22)46-23-9-10-27(44-2)24(16-23)18-7-5-4-6-8-18/h4-16H,3,17H2,1-2H3
InChIKeyPCSUKQPMMRMILK-UHFFFAOYSA-N
XLogP9.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.43
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate?
The IUPAC name of ethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate (CID 91049612) is ethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate.
What is the SMILES notation for ethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate?
The canonical SMILES for ethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate is CCOC(=O)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)c(Oc2ccc(OC)c(-c3ccccc3)c2)c(Cl)c1.
What is the InChIKey of ethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate?
The InChIKey is PCSUKQPMMRMILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl2F6NO5/c1-3-45-28(42)17-41(30(43)19-11-20(31(35,36)37)13-21(12-19)32(38,39)40)22-14-25(33)29(26(34)15-22)46-23-9-10-27(44-2)24(16-23)18-7-5-4-6-8-18/h4-16H,3,17H2,1-2H3.
What are the key properties of ethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate?
ethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate has a molecular weight of 686.43 g/mol, XLogP of 9.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate is sourced from PubChem (CID 91049612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).