methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate

C26H25NO4 — CID 171662104

IUPACmethyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\c2ccc(C(=O)OC)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C26H25NO4/c1-27(2)23-15-13-20(14-16-23)24(19-9-11-22(12-10-19)26(29)31-4)17-18-5-7-21(8-6-18)25(28)30-3/h5-17H,1-4H3/b24-17+
InChIKeyLEVJFBZZEGAMQW-JJIBRWJFSA-N
MW415.49 g/mol
LogP4.91
Rot. Bonds6

About methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate

methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate (PubChem CID 171662104) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate
PubChem CID171662104
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Namemethyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\c2ccc(C(=O)OC)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C26H25NO4/c1-27(2)23-15-13-20(14-16-23)24(19-9-11-22(12-10-19)26(29)31-4)17-18-5-7-21(8-6-18)25(28)30-3/h5-17H,1-4H3/b24-17+
InChIKeyLEVJFBZZEGAMQW-JJIBRWJFSA-N
XLogP4.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid
CID 102360900
4-[(E)-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline
CID 101071138
4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]-N,N-dimethylaniline
CID 20830984
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
CID 102189234
dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate
CID 13214379
methyl 4-(3-hydroxy-2-methylprop-1-enyl)benzoate
CID 79335128
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-[methyl(nitroso)amino]benzoate
CID 72697074
methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 10522438
methyl 4-[bis(prop-2-enyl)amino]benzoate
CID 11806509

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate (CID 171662104) is methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate is COC(=O)c1ccc(/C=C(\c2ccc(C(=O)OC)cc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate?
The InChIKey is LEVJFBZZEGAMQW-JJIBRWJFSA-N. The full InChI is InChI=1S/C26H25NO4/c1-27(2)23-15-13-20(14-16-23)24(19-9-11-22(12-10-19)26(29)31-4)17-18-5-7-21(8-6-18)25(28)30-3/h5-17H,1-4H3/b24-17+.
What are the key properties of methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate?
methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate has a molecular weight of 415.49 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate is sourced from PubChem (CID 171662104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).