benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate

C24H25NO5 — CID 142457343

IUPACbenzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate
SMILESCOC(=O)CNC(=O)CCCC1=C(C)C(=O)c2ccccc2C1=O.c1ccccc1
InChIInChI=1S/C18H19NO5.C6H6/c1-11-12(8-5-9-15(20)19-10-16(21)24-2)18(23)14-7-4-3-6-13(14)17(11)22;1-2-4-6-5-3-1/h3-4,6-7H,5,8-10H2,1-2H3,(H,19,20);1-6H
InChIKeyHOOPCBJXIQBHNS-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.53
Rot. Bonds6

About benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate

benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate (PubChem CID 142457343) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate.

Molecular Properties

Compound Namebenzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate
PubChem CID142457343
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Namebenzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate
SMILESCOC(=O)CNC(=O)CCCC1=C(C)C(=O)c2ccccc2C1=O.c1ccccc1
InChIInChI=1S/C18H19NO5.C6H6/c1-11-12(8-5-9-15(20)19-10-16(21)24-2)18(23)14-7-4-3-6-13(14)17(11)22;1-2-4-6-5-3-1/h3-4,6-7H,5,8-10H2,1-2H3,(H,19,20);1-6H
InChIKeyHOOPCBJXIQBHNS-UHFFFAOYSA-N
XLogP3.53
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate?
The IUPAC name of benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate (CID 142457343) is benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate.
What is the SMILES notation for benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate?
The canonical SMILES for benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate is COC(=O)CNC(=O)CCCC1=C(C)C(=O)c2ccccc2C1=O.c1ccccc1.
What is the InChIKey of benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate?
The InChIKey is HOOPCBJXIQBHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5.C6H6/c1-11-12(8-5-9-15(20)19-10-16(21)24-2)18(23)14-7-4-3-6-13(14)17(11)22;1-2-4-6-5-3-1/h3-4,6-7H,5,8-10H2,1-2H3,(H,19,20);1-6H.
What are the key properties of benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate?
benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate has a molecular weight of 407.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate is sourced from PubChem (CID 142457343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).