2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione

C16H18ClNO4 — CID 142721278

IUPAC2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione
SMILESCOC(CCCNC1=C(Cl)C(=O)c2ccccc2C1=O)OC
InChIInChI=1S/C16H18ClNO4/c1-21-12(22-2)8-5-9-18-14-13(17)15(19)10-6-3-4-7-11(10)16(14)20/h3-4,6-7,12,18H,5,8-9H2,1-2H3
InChIKeyUHVKHKXSNGNDCO-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.50
Rot. Bonds7

About 2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione

2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione (PubChem CID 142721278) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione
PubChem CID142721278
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione
SMILESCOC(CCCNC1=C(Cl)C(=O)c2ccccc2C1=O)OC
InChIInChI=1S/C16H18ClNO4/c1-21-12(22-2)8-5-9-18-14-13(17)15(19)10-6-3-4-7-11(10)16(14)20/h3-4,6-7,12,18H,5,8-9H2,1-2H3
InChIKeyUHVKHKXSNGNDCO-UHFFFAOYSA-N
XLogP2.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione (CID 142721278) is 2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione is COC(CCCNC1=C(Cl)C(=O)c2ccccc2C1=O)OC.
What is the InChIKey of 2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione?
The InChIKey is UHVKHKXSNGNDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-21-12(22-2)8-5-9-18-14-13(17)15(19)10-6-3-4-7-11(10)16(14)20/h3-4,6-7,12,18H,5,8-9H2,1-2H3.
What are the key properties of 2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione?
2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione has a molecular weight of 323.78 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione is sourced from PubChem (CID 142721278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).