propan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate

C26H26N2O5 — CID 123261261

IUPACpropan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate
SMILESCOc1ccccc1CC(N)=NOC(=O)c1ccccc1-c1ccccc1C(=O)OC(C)C
InChIInChI=1S/C26H26N2O5/c1-17(2)32-25(29)21-13-7-5-11-19(21)20-12-6-8-14-22(20)26(30)33-28-24(27)16-18-10-4-9-15-23(18)31-3/h4-15,17H,16H2,1-3H3,(H2,27,28)
InChIKeyJFVJDJDPXXIYAM-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.60
Rot. Bonds8

About propan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate

propan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate (PubChem CID 123261261) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is propan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate
PubChem CID123261261
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Namepropan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate
SMILESCOc1ccccc1CC(N)=NOC(=O)c1ccccc1-c1ccccc1C(=O)OC(C)C
InChIInChI=1S/C26H26N2O5/c1-17(2)32-25(29)21-13-7-5-11-19(21)20-12-6-8-14-22(20)26(30)33-28-24(27)16-18-10-4-9-15-23(18)31-3/h4-15,17H,16H2,1-3H3,(H2,27,28)
InChIKeyJFVJDJDPXXIYAM-UHFFFAOYSA-N
XLogP4.60
TPSA100.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate
CID 2880867
propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
[[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 4-methyl-3-nitrobenzoate
CID 2880644
[[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-(2-methoxyphenyl)acetate
CID 2922489
2-(2-methoxyphenyl)-N'-propylethanimidamide
CID 62049614
bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate
CID 175019361
propan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate
CID 163585949
[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 3425674
propan-2-yl 3-methoxy-2-propoxybenzoate
CID 82186231
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate
CID 135525918
butan-2-yl 2-(2-methoxyphenyl)acetate
CID 177225373
2-[2-(2-methoxyphenyl)acetyl]benzoic acid
CID 83743438

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate?
The IUPAC name of propan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate (CID 123261261) is propan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate.
What is the SMILES notation for propan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate?
The canonical SMILES for propan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate is COc1ccccc1CC(N)=NOC(=O)c1ccccc1-c1ccccc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate?
The InChIKey is JFVJDJDPXXIYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-17(2)32-25(29)21-13-7-5-11-19(21)20-12-6-8-14-22(20)26(30)33-28-24(27)16-18-10-4-9-15-23(18)31-3/h4-15,17H,16H2,1-3H3,(H2,27,28).
What are the key properties of propan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate?
propan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate has a molecular weight of 446.50 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate is sourced from PubChem (CID 123261261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).