N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide

C27H32ClNO4 — CID 166943158

IUPACN-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide
SMILESC=C1c2cccc(OCCC(C)C)c2C(=O)c2c(OCCC(C)C)cc(NC(=O)CCl)cc21
InChIInChI=1S/C27H32ClNO4/c1-16(2)9-11-32-22-8-6-7-20-18(5)21-13-19(29-24(30)15-28)14-23(33-12-10-17(3)4)26(21)27(31)25(20)22/h6-8,13-14,16-17H,5,9-12,15H2,1-4H3,(H,29,30)
InChIKeyVXPPVLIGISWHQO-UHFFFAOYSA-N
MW470.01 g/mol
LogP6.32
Rot. Bonds10

About N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide

N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide (PubChem CID 166943158) has the molecular formula C27H32ClNO4 and a molecular weight of 470.01 g/mol. Its IUPAC name is N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide
PubChem CID166943158
Molecular FormulaC27H32ClNO4
Molecular Weight470.01 g/mol
Exact Mass469.20
IUPAC NameN-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide
SMILESC=C1c2cccc(OCCC(C)C)c2C(=O)c2c(OCCC(C)C)cc(NC(=O)CCl)cc21
InChIInChI=1S/C27H32ClNO4/c1-16(2)9-11-32-22-8-6-7-20-18(5)21-13-19(29-24(30)15-28)14-23(33-12-10-17(3)4)26(21)27(31)25(20)22/h6-8,13-14,16-17H,5,9-12,15H2,1-4H3,(H,29,30)
InChIKeyVXPPVLIGISWHQO-UHFFFAOYSA-N
XLogP6.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide
CID 158910045
2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide
CID 72944246
N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide
CID 155514530
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
2-chloro-N-[3-(3-methylbutoxy)phenyl]propanamide
CID 112501859
4-amino-N-[4-methyl-3-(3-methylbutoxy)phenyl]pentanamide
CID 120563196
3-amino-N-[3-(3-methylbutoxy)phenyl]propanamide
CID 39353480
N-(3,5-dichlorophenyl)-2-[4-(3-methylbutoxy)anilino]acetamide
CID 54821699
1,8-bis(3-iodopropoxy)anthracene-9,10-dione
CID 634217
2-(3,4-dichloroanilino)-N-[3-(3-methylbutoxy)phenyl]acetamide
CID 54811762
2-(2-chloroanilino)-N-[3-(3-methylbutoxy)phenyl]acetamide
CID 54810371

Frequently Asked Questions

What is the IUPAC name of N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide?
The IUPAC name of N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide (CID 166943158) is N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide.
What is the SMILES notation for N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide?
The canonical SMILES for N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide is C=C1c2cccc(OCCC(C)C)c2C(=O)c2c(OCCC(C)C)cc(NC(=O)CCl)cc21.
What is the InChIKey of N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide?
The InChIKey is VXPPVLIGISWHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClNO4/c1-16(2)9-11-32-22-8-6-7-20-18(5)21-13-19(29-24(30)15-28)14-23(33-12-10-17(3)4)26(21)27(31)25(20)22/h6-8,13-14,16-17H,5,9-12,15H2,1-4H3,(H,29,30).
What are the key properties of N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide?
N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide has a molecular weight of 470.01 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide is sourced from PubChem (CID 166943158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).