ethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate

C28H28Cl2N2O4 — CID 68905094

IUPACethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccccc2Cl)C1
InChIInChI=1S/C28H28Cl2N2O4/c1-2-35-27(33)25(16-19-8-4-3-5-9-19)31-28(34)32-17-22(18-32)36-26(20-12-14-21(29)15-13-20)23-10-6-7-11-24(23)30/h3-15,22,25-26H,2,16-18H2,1H3,(H,31,34)
InChIKeyLXWNAMVYGRPXHK-UHFFFAOYSA-N
MW527.45 g/mol
LogP5.67
Rot. Bonds9

About ethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate

ethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate (PubChem CID 68905094) has the molecular formula C28H28Cl2N2O4 and a molecular weight of 527.45 g/mol. Its IUPAC name is ethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate
PubChem CID68905094
Molecular FormulaC28H28Cl2N2O4
Molecular Weight527.45 g/mol
Exact Mass526.14
IUPAC Nameethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccccc2Cl)C1
InChIInChI=1S/C28H28Cl2N2O4/c1-2-35-27(33)25(16-19-8-4-3-5-9-19)31-28(34)32-17-22(18-32)36-26(20-12-14-21(29)15-13-20)23-10-6-7-11-24(23)30/h3-15,22,25-26H,2,16-18H2,1H3,(H,31,34)
InChIKeyLXWNAMVYGRPXHK-UHFFFAOYSA-N
XLogP5.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate (CID 68905094) is ethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccccc2Cl)C1.
What is the InChIKey of ethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is LXWNAMVYGRPXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O4/c1-2-35-27(33)25(16-19-8-4-3-5-9-19)31-28(34)32-17-22(18-32)36-26(20-12-14-21(29)15-13-20)23-10-6-7-11-24(23)30/h3-15,22,25-26H,2,16-18H2,1H3,(H,31,34).
What are the key properties of ethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate?
ethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 527.45 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 68905094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).