2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate

C30H31N3O4 — CID 59899751

IUPAC2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(CCOC(=O)C=C)c2ccc(C=NN(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H31N3O4/c1-4-29(34)36-21-19-24-11-15-27(16-12-24)33(20-22-37-30(35)5-2)28-17-13-25(14-18-28)23-31-32(3)26-9-7-6-8-10-26/h4-18,23H,1-2,19-22H2,3H3
InChIKeyAQVXLSCEPGJWGF-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.30
Rot. Bonds13

About 2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate

2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate (PubChem CID 59899751) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
PubChem CID59899751
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(CCOC(=O)C=C)c2ccc(C=NN(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H31N3O4/c1-4-29(34)36-21-19-24-11-15-27(16-12-24)33(20-22-37-30(35)5-2)28-17-13-25(14-18-28)23-31-32(3)26-9-7-6-8-10-26/h4-18,23H,1-2,19-22H2,3H3
InChIKeyAQVXLSCEPGJWGF-UHFFFAOYSA-N
XLogP5.30
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethyl]phenyl]ethyl prop-2-enoate
CID 59399913
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835
2-(4-ethenylphenyl)ethyl prop-2-enoate
CID 163299720
2-[4-(diethylamino)phenyl]ethyl prop-2-enoate
CID 68773183
2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate
CID 89252382
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
2-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474
2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
CID 59935405
2-(dimethylamino)ethyl prop-2-enoate;phenylmethanamine;hydrochloride
CID 174580927
N,N-diethyl-4-[[methyl(phenyl)hydrazinylidene]methyl]aniline
CID 54333940

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate (CID 59899751) is 2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccc(N(CCOC(=O)C=C)c2ccc(C=NN(C)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate?
The InChIKey is AQVXLSCEPGJWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-4-29(34)36-21-19-24-11-15-27(16-12-24)33(20-22-37-30(35)5-2)28-17-13-25(14-18-28)23-31-32(3)26-9-7-6-8-10-26/h4-18,23H,1-2,19-22H2,3H3.
What are the key properties of 2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate?
2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate has a molecular weight of 497.60 g/mol, XLogP of 5.30, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 59899751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).