acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane

C16H23ClN2O4 — CID 143134888

IUPACacetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane
SMILESCC.CC#N.CC(C)Oc1ccc(C(=O)NCC(=O)O)cc1Cl
InChIInChI=1S/C12H14ClNO4.C2H3N.C2H6/c1-7(2)18-10-4-3-8(5-9(10)13)12(17)14-6-11(15)16;1-2-3;1-2/h3-5,7H,6H2,1-2H3,(H,14,17)(H,15,16);1H3;1-2H3
InChIKeyLZHFEOJPWRPMIC-UHFFFAOYSA-N
MW342.82 g/mol
LogP3.50
Rot. Bonds5

About acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane

acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane (PubChem CID 143134888) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane.

Molecular Properties

Compound Nameacetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane
PubChem CID143134888
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Nameacetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane
SMILESCC.CC#N.CC(C)Oc1ccc(C(=O)NCC(=O)O)cc1Cl
InChIInChI=1S/C12H14ClNO4.C2H3N.C2H6/c1-7(2)18-10-4-3-8(5-9(10)13)12(17)14-6-11(15)16;1-2-3;1-2/h3-5,7H,6H2,1-2H3,(H,14,17)(H,15,16);1H3;1-2H3
InChIKeyLZHFEOJPWRPMIC-UHFFFAOYSA-N
XLogP3.50
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane?
The IUPAC name of acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane (CID 143134888) is acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane.
What is the SMILES notation for acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane?
The canonical SMILES for acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane is CC.CC#N.CC(C)Oc1ccc(C(=O)NCC(=O)O)cc1Cl.
What is the InChIKey of acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane?
The InChIKey is LZHFEOJPWRPMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4.C2H3N.C2H6/c1-7(2)18-10-4-3-8(5-9(10)13)12(17)14-6-11(15)16;1-2-3;1-2/h3-5,7H,6H2,1-2H3,(H,14,17)(H,15,16);1H3;1-2H3.
What are the key properties of acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane?
acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane has a molecular weight of 342.82 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane is sourced from PubChem (CID 143134888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).