ethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate

C23H23NO5 — CID 102000827

IUPACethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate
SMILESCCOC(=O)CN(CC1=C(C)C(=O)c2ccccc2C1=O)c1ccc(OC)cc1
InChIInChI=1S/C23H23NO5/c1-4-29-21(25)14-24(16-9-11-17(28-3)12-10-16)13-20-15(2)22(26)18-7-5-6-8-19(18)23(20)27/h5-12H,4,13-14H2,1-3H3
InChIKeyHPZDJEALAPJUOY-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.46
Rot. Bonds7

About ethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate

ethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate (PubChem CID 102000827) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate
PubChem CID102000827
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Nameethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate
SMILESCCOC(=O)CN(CC1=C(C)C(=O)c2ccccc2C1=O)c1ccc(OC)cc1
InChIInChI=1S/C23H23NO5/c1-4-29-21(25)14-24(16-9-11-17(28-3)12-10-16)13-20-15(2)22(26)18-7-5-6-8-19(18)23(20)27/h5-12H,4,13-14H2,1-3H3
InChIKeyHPZDJEALAPJUOY-UHFFFAOYSA-N
XLogP3.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate?
The IUPAC name of ethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate (CID 102000827) is ethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate?
The canonical SMILES for ethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate is CCOC(=O)CN(CC1=C(C)C(=O)c2ccccc2C1=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate?
The InChIKey is HPZDJEALAPJUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-4-29-21(25)14-24(16-9-11-17(28-3)12-10-16)13-20-15(2)22(26)18-7-5-6-8-19(18)23(20)27/h5-12H,4,13-14H2,1-3H3.
What are the key properties of ethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate?
ethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate has a molecular weight of 393.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methoxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]anilino]acetate is sourced from PubChem (CID 102000827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).