4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid

C22H14Cl2N2O4 — CID 504914

IUPAC4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid
SMILESN#Cc1ccc2ccc(CN(C(=O)CC(=O)C(=O)O)c3ccc(Cl)c(Cl)c3)cc2c1
InChIInChI=1S/C22H14Cl2N2O4/c23-18-6-5-17(9-19(18)24)26(21(28)10-20(27)22(29)30)12-14-2-4-15-3-1-13(11-25)7-16(15)8-14/h1-9H,10,12H2,(H,29,30)
InChIKeyIEKSWTVCSLNSKH-UHFFFAOYSA-N
MW441.27 g/mol
LogP4.60
Rot. Bonds6

About 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid

4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid (PubChem CID 504914) has the molecular formula C22H14Cl2N2O4 and a molecular weight of 441.27 g/mol. Its IUPAC name is 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid
PubChem CID504914
Molecular FormulaC22H14Cl2N2O4
Molecular Weight441.27 g/mol
Exact Mass440.03
IUPAC Name4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid
SMILESN#Cc1ccc2ccc(CN(C(=O)CC(=O)C(=O)O)c3ccc(Cl)c(Cl)c3)cc2c1
InChIInChI=1S/C22H14Cl2N2O4/c23-18-6-5-17(9-19(18)24)26(21(28)10-20(27)22(29)30)12-14-2-4-15-3-1-13(11-25)7-16(15)8-14/h1-9H,10,12H2,(H,29,30)
InChIKeyIEKSWTVCSLNSKH-UHFFFAOYSA-N
XLogP4.60
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid (CID 504914) is 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid is N#Cc1ccc2ccc(CN(C(=O)CC(=O)C(=O)O)c3ccc(Cl)c(Cl)c3)cc2c1.
What is the InChIKey of 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid?
The InChIKey is IEKSWTVCSLNSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O4/c23-18-6-5-17(9-19(18)24)26(21(28)10-20(27)22(29)30)12-14-2-4-15-3-1-13(11-25)7-16(15)8-14/h1-9H,10,12H2,(H,29,30).
What are the key properties of 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid?
4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid has a molecular weight of 441.27 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).