ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate

C24H27N3O6 — CID 54231961

IUPACethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(NC(=O)c3ccc(C=NNC(=O)OCC)cc3)ccc2O1
InChIInChI=1S/C24H27N3O6/c1-3-31-22(28)14-20-11-9-18-13-19(10-12-21(18)33-20)26-23(29)17-7-5-16(6-8-17)15-25-27-24(30)32-4-2/h5-8,10,12-13,15,20H,3-4,9,11,14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyQJXKUWJHAOPEQJ-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.67
Rot. Bonds8

About ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate

ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate (PubChem CID 54231961) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
PubChem CID54231961
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Nameethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(NC(=O)c3ccc(C=NNC(=O)OCC)cc3)ccc2O1
InChIInChI=1S/C24H27N3O6/c1-3-31-22(28)14-20-11-9-18-13-19(10-12-21(18)33-20)26-23(29)17-7-5-16(6-8-17)15-25-27-24(30)32-4-2/h5-8,10,12-13,15,20H,3-4,9,11,14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyQJXKUWJHAOPEQJ-UHFFFAOYSA-N
XLogP3.67
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427909
ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 19361857
ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10619829
ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427889
ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate
CID 11391771
ethane;ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate;propane
CID 142101154
2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 142628889
ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10854265
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70075149
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 6861608
ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate
CID 90120945

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate (CID 54231961) is ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate is CCOC(=O)CC1CCc2cc(NC(=O)c3ccc(C=NNC(=O)OCC)cc3)ccc2O1.
What is the InChIKey of ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The InChIKey is QJXKUWJHAOPEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-3-31-22(28)14-20-11-9-18-13-19(10-12-21(18)33-20)26-23(29)17-7-5-16(6-8-17)15-25-27-24(30)32-4-2/h5-8,10,12-13,15,20H,3-4,9,11,14H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate has a molecular weight of 453.50 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate is sourced from PubChem (CID 54231961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).