ethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate

C22H22Cl2N2O4 — CID 10575476

IUPACethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)c3ccc(N(CCCl)CCCl)cc3)ccc2o1
InChIInChI=1S/C22H22Cl2N2O4/c1-2-29-22(28)20-14-16-13-17(5-8-19(16)30-20)25-21(27)15-3-6-18(7-4-15)26(11-9-23)12-10-24/h3-8,13-14H,2,9-12H2,1H3,(H,25,27)
InChIKeyBVRHGMYZWIOUCK-UHFFFAOYSA-N
MW449.33 g/mol
LogP5.15
Rot. Bonds9

About ethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate

ethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 10575476) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is ethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate
PubChem CID10575476
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Nameethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)c3ccc(N(CCCl)CCCl)cc3)ccc2o1
InChIInChI=1S/C22H22Cl2N2O4/c1-2-29-22(28)20-14-16-13-17(5-8-19(16)30-20)25-21(27)15-3-6-18(7-4-15)26(11-9-23)12-10-24/h3-8,13-14H,2,9-12H2,1H3,(H,25,27)
InChIKeyBVRHGMYZWIOUCK-UHFFFAOYSA-N
XLogP5.15
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.33
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-acetamido-1-benzofuran-2-carboxylate
CID 155578691
4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide
CID 46207010
ethyl 6-benzamido-4-oxochromene-2-carboxylate
CID 22471894
ethyl 3-[[4-(diethylamino)benzoyl]amino]benzoate
CID 5194656
4-amino-N-[2-(2,2-dimethylpropanoyl)-1-benzofuran-5-yl]benzamide
CID 134285569
ethyl 4-[(2-methyl-1,3-benzoxazole-5-carbonyl)amino]benzoate
CID 110388051
propyl 4-[(5-chloro-1-benzofuran-2-carbonyl)amino]benzoate
CID 19240947
ethyl 2-chloro-5-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate
CID 46778786
ethyl 4-[[4-(diethylcarbamoyl)benzoyl]amino]benzoate
CID 109048450
ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate
CID 58572810
ethyl N-[3-[[4-(ethoxycarbonylamino)benzoyl]amino]phenyl]carbamate
CID 110178338
[4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19225501

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate (CID 10575476) is ethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)c3ccc(N(CCCl)CCCl)cc3)ccc2o1.
What is the InChIKey of ethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is BVRHGMYZWIOUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c1-2-29-22(28)20-14-16-13-17(5-8-19(16)30-20)25-21(27)15-3-6-18(7-4-15)26(11-9-23)12-10-24/h3-8,13-14H,2,9-12H2,1H3,(H,25,27).
What are the key properties of ethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate?
ethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 449.33 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 10575476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).