N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide

C24H26ClNO7 — CID 155514530

IUPACN-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide
SMILESCOCCCOc1cccc2c1C(=O)c1c(OCCCOC)cc(NC(=O)CCl)cc1C2=O
InChIInChI=1S/C24H26ClNO7/c1-30-8-4-10-32-18-7-3-6-16-21(18)24(29)22-17(23(16)28)12-15(26-20(27)14-25)13-19(22)33-11-5-9-31-2/h3,6-7,12-13H,4-5,8-11,14H2,1-2H3,(H,26,27)
InChIKeyJLBJGHJZRAWAQF-UHFFFAOYSA-N
MW475.93 g/mol
LogP3.47
Rot. Bonds12

About N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide

N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide (PubChem CID 155514530) has the molecular formula C24H26ClNO7 and a molecular weight of 475.93 g/mol. Its IUPAC name is N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide
PubChem CID155514530
Molecular FormulaC24H26ClNO7
Molecular Weight475.93 g/mol
Exact Mass475.14
IUPAC NameN-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide
SMILESCOCCCOc1cccc2c1C(=O)c1c(OCCCOC)cc(NC(=O)CCl)cc1C2=O
InChIInChI=1S/C24H26ClNO7/c1-30-8-4-10-32-18-7-3-6-16-21(18)24(29)22-17(23(16)28)12-15(26-20(27)14-25)13-19(22)33-11-5-9-31-2/h3,6-7,12-13H,4-5,8-11,14H2,1-2H3,(H,26,27)
InChIKeyJLBJGHJZRAWAQF-UHFFFAOYSA-N
XLogP3.47
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide
CID 72944246
N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide
CID 166943158
4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide
CID 72944134
2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide
CID 146171498
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anthracene-9,10-dione
CID 14472276
1,8-bis(3-iodopropoxy)anthracene-9,10-dione
CID 634217
1-[2-[1-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anthracene-9,10-dione
CID 134268269
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
1-(2-hydroxyethoxy)anthracene-9,10-dione
CID 67340699
2-chloro-N-[3-[(2-chloroacetyl)amino]phenyl]acetamide
CID 3742979
2-chloro-N-(2,6-dimethoxyphenyl)acetamide
CID 20570575

Frequently Asked Questions

What is the IUPAC name of N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide?
The IUPAC name of N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide (CID 155514530) is N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide.
What is the SMILES notation for N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide?
The canonical SMILES for N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide is COCCCOc1cccc2c1C(=O)c1c(OCCCOC)cc(NC(=O)CCl)cc1C2=O.
What is the InChIKey of N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide?
The InChIKey is JLBJGHJZRAWAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO7/c1-30-8-4-10-32-18-7-3-6-16-21(18)24(29)22-17(23(16)28)12-15(26-20(27)14-25)13-19(22)33-11-5-9-31-2/h3,6-7,12-13H,4-5,8-11,14H2,1-2H3,(H,26,27).
What are the key properties of N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide?
N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide has a molecular weight of 475.93 g/mol, XLogP of 3.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide is sourced from PubChem (CID 155514530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).