(E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one

C35H42N2O7 — CID 11399261

About (E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 11399261) has the molecular formula C35H42N2O7 and a molecular weight of 602.73 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 11399261
• Molecular Formula: C35H42N2O7
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.30
• IUPAC Name: (E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one
• SMILES: COc1ccc(C(=O)/C=C/c2cc(-c3cc(C)cc(C)c3)ccc2OCCN(C)C)cc1CN(C)C.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C31H38N2O3.C4H4O4/c1-22-16-23(2)18-27(17-22)24-9-13-31(36-15-14-32(3)4)26(19-24)8-11-29(34)25-10-12-30(35-7)28(20-25)21-33(5)6;5-3(6)1-2-4(7)8/h8-13,16-20H,14-15,21H2,1-7H3;1-2H,(H,5,6)(H,7,8)/b11-8+;2-1+
• InChIKey: CHMZUIBVZZGXBJ-DJNVGQITSA-N
• XLogP: 5.59
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 11399261) is (E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc(-c3cc(C)cc(C)c3)ccc2OCCN(C)C)cc1CN(C)C.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The InChIKey is CHMZUIBVZZGXBJ-DJNVGQITSA-N. The full InChI is InChI=1S/C31H38N2O3.C4H4O4/c1-22-16-23(2)18-27(17-22)24-9-13-31(36-15-14-32(3)4)26(19-24)8-11-29(34)25-10-12-30(35-7)28(20-25)21-33(5)6;5-3(6)1-2-4(7)8/h8-13,16-20H,14-15,21H2,1-7H3;1-2H,(H,5,6)(H,7,8)/b11-8+;2-1+.

What are the key properties of (E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one?

(E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 602.73 g/mol, XLogP of 5.59, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 11399261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).