ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate

C33H32N2O4 — CID 69115811

IUPACethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(N(C(=O)c3ccc(N4CCOCC4)cc3)c3ccccc3)ccc2C)cc1
InChIInChI=1S/C33H32N2O4/c1-3-39-33(37)27-12-10-25(11-13-27)31-23-30(16-9-24(31)2)35(29-7-5-4-6-8-29)32(36)26-14-17-28(18-15-26)34-19-21-38-22-20-34/h4-18,23H,3,19-22H2,1-2H3
InChIKeyRUAXVMVZNUMTGW-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.65
Rot. Bonds7

About ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate

ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate (PubChem CID 69115811) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate
PubChem CID69115811
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Nameethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(N(C(=O)c3ccc(N4CCOCC4)cc3)c3ccccc3)ccc2C)cc1
InChIInChI=1S/C33H32N2O4/c1-3-39-33(37)27-12-10-25(11-13-27)31-23-30(16-9-24(31)2)35(29-7-5-4-6-8-29)32(36)26-14-17-28(18-15-26)34-19-21-38-22-20-34/h4-18,23H,3,19-22H2,1-2H3
InChIKeyRUAXVMVZNUMTGW-UHFFFAOYSA-N
XLogP6.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate?
The IUPAC name of ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate (CID 69115811) is ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate?
The canonical SMILES for ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate is CCOC(=O)c1ccc(-c2cc(N(C(=O)c3ccc(N4CCOCC4)cc3)c3ccccc3)ccc2C)cc1.
What is the InChIKey of ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate?
The InChIKey is RUAXVMVZNUMTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-3-39-33(37)27-12-10-25(11-13-27)31-23-30(16-9-24(31)2)35(29-7-5-4-6-8-29)32(36)26-14-17-28(18-15-26)34-19-21-38-22-20-34/h4-18,23H,3,19-22H2,1-2H3.
What are the key properties of ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate?
ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate has a molecular weight of 520.63 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate is sourced from PubChem (CID 69115811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).