methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate

C18H12Cl2N2O4 — CID 5182519

IUPACmethyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1cc(NC=C(C=O)c2nc3cc(Cl)ccc3o2)ccc1Cl
InChIInChI=1S/C18H12Cl2N2O4/c1-25-18(24)13-7-12(3-4-14(13)20)21-8-10(9-23)17-22-15-6-11(19)2-5-16(15)26-17/h2-9,21H,1H3
InChIKeyDUHUHQACPZELBF-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.57
Rot. Bonds5

About methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate

methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 5182519) has the molecular formula C18H12Cl2N2O4 and a molecular weight of 391.21 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID5182519
Molecular FormulaC18H12Cl2N2O4
Molecular Weight391.21 g/mol
Exact Mass390.02
IUPAC Namemethyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1cc(NC=C(C=O)c2nc3cc(Cl)ccc3o2)ccc1Cl
InChIInChI=1S/C18H12Cl2N2O4/c1-25-18(24)13-7-12(3-4-14(13)20)21-8-10(9-23)17-22-15-6-11(19)2-5-16(15)26-17/h2-9,21H,1H3
InChIKeyDUHUHQACPZELBF-UHFFFAOYSA-N
XLogP4.57
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate (CID 5182519) is methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate is COC(=O)c1cc(NC=C(C=O)c2nc3cc(Cl)ccc3o2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is DUHUHQACPZELBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O4/c1-25-18(24)13-7-12(3-4-14(13)20)21-8-10(9-23)17-22-15-6-11(19)2-5-16(15)26-17/h2-9,21H,1H3.
What are the key properties of methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate?
methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 391.21 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 5182519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).