ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate

C31H27Br2NO6 — CID 68753198

IUPACethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccccc1OC)c1cc(Br)c(Oc2ccc(OC)c(-c3ccccc3)c2)c(Br)c1
InChIInChI=1S/C31H27Br2NO6/c1-4-39-29(35)19-34(31(36)23-12-8-9-13-27(23)37-2)21-16-25(32)30(26(33)17-21)40-22-14-15-28(38-3)24(18-22)20-10-6-5-7-11-20/h5-18H,4,19H2,1-3H3
InChIKeyMGPINVKQHDMNLW-UHFFFAOYSA-N
MW669.37 g/mol
LogP7.90
Rot. Bonds10

About ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate

ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate (PubChem CID 68753198) has the molecular formula C31H27Br2NO6 and a molecular weight of 669.37 g/mol. Its IUPAC name is ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate
PubChem CID68753198
Molecular FormulaC31H27Br2NO6
Molecular Weight669.37 g/mol
Exact Mass667.02
IUPAC Nameethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccccc1OC)c1cc(Br)c(Oc2ccc(OC)c(-c3ccccc3)c2)c(Br)c1
InChIInChI=1S/C31H27Br2NO6/c1-4-39-29(35)19-34(31(36)23-12-8-9-13-27(23)37-2)21-16-25(32)30(26(33)17-21)40-22-14-15-28(38-3)24(18-22)20-10-6-5-7-11-20/h5-18H,4,19H2,1-3H3
InChIKeyMGPINVKQHDMNLW-UHFFFAOYSA-N
XLogP7.90
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.37
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate?
The IUPAC name of ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate (CID 68753198) is ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate.
What is the SMILES notation for ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate?
The canonical SMILES for ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate is CCOC(=O)CN(C(=O)c1ccccc1OC)c1cc(Br)c(Oc2ccc(OC)c(-c3ccccc3)c2)c(Br)c1.
What is the InChIKey of ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate?
The InChIKey is MGPINVKQHDMNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Br2NO6/c1-4-39-29(35)19-34(31(36)23-12-8-9-13-27(23)37-2)21-16-25(32)30(26(33)17-21)40-22-14-15-28(38-3)24(18-22)20-10-6-5-7-11-20/h5-18H,4,19H2,1-3H3.
What are the key properties of ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate?
ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate has a molecular weight of 669.37 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate is sourced from PubChem (CID 68753198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).