[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate

C32H33NO4 — CID 101260007

IUPAC[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)Oc1ccc(Nc2ccc(C)cc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H33NO4/c1-3-4-5-6-7-8-9-10-15-28(34)37-27-21-20-26(33-23-18-16-22(2)17-19-23)29-30(27)32(36)25-14-12-11-13-24(25)31(29)35/h3,11-14,16-21,33H,1,4-10,15H2,2H3
InChIKeyWFKKIOMJOOWEKY-UHFFFAOYSA-N
MW495.62 g/mol
LogP7.73
Rot. Bonds12

About [4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate

[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate (PubChem CID 101260007) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is [4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate.

Molecular Properties

Compound Name[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate
PubChem CID101260007
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)Oc1ccc(Nc2ccc(C)cc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H33NO4/c1-3-4-5-6-7-8-9-10-15-28(34)37-27-21-20-26(33-23-18-16-22(2)17-19-23)29-30(27)32(36)25-14-12-11-13-24(25)31(29)35/h3,11-14,16-21,33H,1,4-10,15H2,2H3
InChIKeyWFKKIOMJOOWEKY-UHFFFAOYSA-N
XLogP7.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate?
The IUPAC name of [4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate (CID 101260007) is [4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate.
What is the SMILES notation for [4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate?
The canonical SMILES for [4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate is C=CCCCCCCCCC(=O)Oc1ccc(Nc2ccc(C)cc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate?
The InChIKey is WFKKIOMJOOWEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-3-4-5-6-7-8-9-10-15-28(34)37-27-21-20-26(33-23-18-16-22(2)17-19-23)29-30(27)32(36)25-14-12-11-13-24(25)31(29)35/h3,11-14,16-21,33H,1,4-10,15H2,2H3.
What are the key properties of [4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate?
[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate has a molecular weight of 495.62 g/mol, XLogP of 7.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate is sourced from PubChem (CID 101260007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).