2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide

C27H27N3O4 — CID 6893253

IUPAC2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)ccc1OCC(=O)N(C)C
InChIInChI=1S/C27H27N3O4/c1-4-33-24-17-20(15-16-23(24)34-19-25(31)30(2)3)18-28-29-26(21-11-7-5-8-12-21)27(32)22-13-9-6-10-14-22/h5-18H,4,19H2,1-3H3/b28-18+,29-26+
InChIKeyDRXGEBOTPNNXKB-IEZZLOSFSA-N
MW457.53 g/mol
LogP4.26
Rot. Bonds10

About 2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide

2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 6893253) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID6893253
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)ccc1OCC(=O)N(C)C
InChIInChI=1S/C27H27N3O4/c1-4-33-24-17-20(15-16-23(24)34-19-25(31)30(2)3)18-28-29-26(21-11-7-5-8-12-21)27(32)22-13-9-6-10-14-22/h5-18H,4,19H2,1-3H3/b28-18+,29-26+
InChIKeyDRXGEBOTPNNXKB-IEZZLOSFSA-N
XLogP4.26
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-ethoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-N,N-dimethylacetamide
CID 8832683
2-[2-methoxy-4-[(Z)-[(Z)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]acetonitrile
CID 6909955
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 6910148
N-[(Z)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]pyridine-2-carboxamide
CID 9015583
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 16553500
(2E)-2-[(E)-(3-ethoxy-2-hydroxyphenyl)methylidenehydrazinylidene]-1,2-diphenylethanone
CID 135736502
2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 2688413
N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24979668
tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 2439383
4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 8974126
2-[2-ethoxy-4-[(Z)-[(2-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 7933596
2-[4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 7946812

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide (CID 6893253) is 2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide is CCOc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)ccc1OCC(=O)N(C)C.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is DRXGEBOTPNNXKB-IEZZLOSFSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-4-33-24-17-20(15-16-23(24)34-19-25(31)30(2)3)18-28-29-26(21-11-7-5-8-12-21)27(32)22-13-9-6-10-14-22/h5-18H,4,19H2,1-3H3/b28-18+,29-26+.
What are the key properties of 2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide?
2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 457.53 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-[(E)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 6893253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).