4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide

C20H18ClNO5 — CID 72944134

IUPAC4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide
SMILESCOc1cccc2c1C(=O)c1c(OC)cc(NC(=O)CCCCl)cc1C2=O
InChIInChI=1S/C20H18ClNO5/c1-26-14-6-3-5-12-17(14)20(25)18-13(19(12)24)9-11(10-15(18)27-2)22-16(23)7-4-8-21/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,22,23)
InChIKeyWNUBXNLOIXBSJJ-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.44
Rot. Bonds6

About 4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide

4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide (PubChem CID 72944134) has the molecular formula C20H18ClNO5 and a molecular weight of 387.82 g/mol. Its IUPAC name is 4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide.

Molecular Properties

Compound Name4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide
PubChem CID72944134
Molecular FormulaC20H18ClNO5
Molecular Weight387.82 g/mol
Exact Mass387.09
IUPAC Name4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide
SMILESCOc1cccc2c1C(=O)c1c(OC)cc(NC(=O)CCCCl)cc1C2=O
InChIInChI=1S/C20H18ClNO5/c1-26-14-6-3-5-12-17(14)20(25)18-13(19(12)24)9-11(10-15(18)27-2)22-16(23)7-4-8-21/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,22,23)
InChIKeyWNUBXNLOIXBSJJ-UHFFFAOYSA-N
XLogP3.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.44
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

2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide
CID 146171498
N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide
CID 155514530
2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide
CID 72944246
N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide
CID 158910045
4-chloro-N-(4-methoxy-3-methylphenyl)butanamide
CID 63308381
N-[3-(butanoylamino)phenyl]-4-chlorobutanamide
CID 17187674
4-(2-aminophenoxy)-N-(3,4,5-trimethoxyphenyl)butanamide
CID 84552154
1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione
CID 11772093
3-chloro-N-(3-methoxyphenyl)propanamide
CID 2785756
4-chloro-N-(3-phenoxyphenyl)butanamide
CID 63308949
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278
1,5-dimethoxyfluoren-9-one
CID 19594782

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide?
The IUPAC name of 4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide (CID 72944134) is 4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide.
What is the SMILES notation for 4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide?
The canonical SMILES for 4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide is COc1cccc2c1C(=O)c1c(OC)cc(NC(=O)CCCCl)cc1C2=O.
What is the InChIKey of 4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide?
The InChIKey is WNUBXNLOIXBSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO5/c1-26-14-6-3-5-12-17(14)20(25)18-13(19(12)24)9-11(10-15(18)27-2)22-16(23)7-4-8-21/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,22,23).
What are the key properties of 4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide?
4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide has a molecular weight of 387.82 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide is sourced from PubChem (CID 72944134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).