ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate

C40H41NO6 — CID 90352041

IUPACethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate
SMILESCCOC(=O)c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)ccc1OCCOCCOCCOC
InChIInChI=1S/C40H41NO6/c1-3-46-40(42)38-30-37(22-23-39(38)47-29-28-45-27-26-44-25-24-43-2)41(35-18-14-33(15-19-35)31-10-6-4-7-11-31)36-20-16-34(17-21-36)32-12-8-5-9-13-32/h4-23,30H,3,24-29H2,1-2H3
InChIKeyKECLOQORHPBSFN-UHFFFAOYSA-N
MW631.77 g/mol
LogP8.73
Rot. Bonds17

About ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate

ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate (PubChem CID 90352041) has the molecular formula C40H41NO6 and a molecular weight of 631.77 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate
PubChem CID90352041
Molecular FormulaC40H41NO6
Molecular Weight631.77 g/mol
Exact Mass631.29
IUPAC Nameethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate
SMILESCCOC(=O)c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)ccc1OCCOCCOCCOC
InChIInChI=1S/C40H41NO6/c1-3-46-40(42)38-30-37(22-23-39(38)47-29-28-45-27-26-44-25-24-43-2)41(35-18-14-33(15-19-35)31-10-6-4-7-11-31)36-20-16-34(17-21-36)32-12-8-5-9-13-32/h4-23,30H,3,24-29H2,1-2H3
InChIKeyKECLOQORHPBSFN-UHFFFAOYSA-N
XLogP8.73
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate?
The IUPAC name of ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate (CID 90352041) is ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate.
What is the SMILES notation for ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate?
The canonical SMILES for ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate is CCOC(=O)c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)ccc1OCCOCCOCCOC.
What is the InChIKey of ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate?
The InChIKey is KECLOQORHPBSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41NO6/c1-3-46-40(42)38-30-37(22-23-39(38)47-29-28-45-27-26-44-25-24-43-2)41(35-18-14-33(15-19-35)31-10-6-4-7-11-31)36-20-16-34(17-21-36)32-12-8-5-9-13-32/h4-23,30H,3,24-29H2,1-2H3.
What are the key properties of ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate?
ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate has a molecular weight of 631.77 g/mol, XLogP of 8.73, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate is sourced from PubChem (CID 90352041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).