2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide

C22H22ClNO5 — CID 72944246

IUPAC2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide
SMILESCCCOc1cccc2c1C(=O)c1c(OCCC)cc(NC(=O)CCl)cc1C2=O
InChIInChI=1S/C22H22ClNO5/c1-3-8-28-16-7-5-6-14-19(16)22(27)20-15(21(14)26)10-13(24-18(25)12-23)11-17(20)29-9-4-2/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,24,25)
InChIKeyGZUAONCDQFICIN-UHFFFAOYSA-N
MW415.87 g/mol
LogP4.22
Rot. Bonds8

About 2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide

2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide (PubChem CID 72944246) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide
PubChem CID72944246
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide
SMILESCCCOc1cccc2c1C(=O)c1c(OCCC)cc(NC(=O)CCl)cc1C2=O
InChIInChI=1S/C22H22ClNO5/c1-3-8-28-16-7-5-6-14-19(16)22(27)20-15(21(14)26)10-13(24-18(25)12-23)11-17(20)29-9-4-2/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,24,25)
InChIKeyGZUAONCDQFICIN-UHFFFAOYSA-N
XLogP4.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide
CID 155514530
N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide
CID 166943158
N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide
CID 158910045
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
3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione
CID 175991995
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 172856128
1,8-bis(3-iodopropoxy)anthracene-9,10-dione
CID 634217
2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 159623112
1-(2-hydroxyethoxy)anthracene-9,10-dione
CID 67340699
4-ethoxy-2-propoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one
CID 70189465

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide?
The IUPAC name of 2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide (CID 72944246) is 2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide?
The canonical SMILES for 2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide is CCCOc1cccc2c1C(=O)c1c(OCCC)cc(NC(=O)CCl)cc1C2=O.
What is the InChIKey of 2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide?
The InChIKey is GZUAONCDQFICIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5/c1-3-8-28-16-7-5-6-14-19(16)22(27)20-15(21(14)26)10-13(24-18(25)12-23)11-17(20)29-9-4-2/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,24,25).
What are the key properties of 2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide?
2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide has a molecular weight of 415.87 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide is sourced from PubChem (CID 72944246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).