4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate

C30H35NO8 — CID 134354642

IUPAC4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCCOc1cc(O)c2c(c1NCCCCOC(=O)C(C)(C)C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H35NO8/c1-18(2)28(35)38-16-10-15-37-22-17-21(32)23-24(27(34)20-12-7-6-11-19(20)26(23)33)25(22)31-13-8-9-14-39-29(36)30(3,4)5/h6-7,11-12,17,31-32H,1,8-10,13-16H2,2-5H3
InChIKeyQSJLMSFLQJFCQD-UHFFFAOYSA-N
MW537.61 g/mol
LogP4.84
Rot. Bonds12

About 4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate

4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate (PubChem CID 134354642) has the molecular formula C30H35NO8 and a molecular weight of 537.61 g/mol. Its IUPAC name is 4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate
PubChem CID134354642
Molecular FormulaC30H35NO8
Molecular Weight537.61 g/mol
Exact Mass537.24
IUPAC Name4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCCOc1cc(O)c2c(c1NCCCCOC(=O)C(C)(C)C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H35NO8/c1-18(2)28(35)38-16-10-15-37-22-17-21(32)23-24(27(34)20-12-7-6-11-19(20)26(23)33)25(22)31-13-8-9-14-39-29(36)30(3,4)5/h6-7,11-12,17,31-32H,1,8-10,13-16H2,2-5H3
InChIKeyQSJLMSFLQJFCQD-UHFFFAOYSA-N
XLogP4.84
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate
CID 134354647
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747
3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 118333815
4-[4-(2-phenylphenoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139671734
6-(2-methoxyphenoxy)hexyl 2-methylprop-2-enoate
CID 90308739
4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione
CID 53241264
1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione
CID 21423399
3-[2-(2-methylprop-2-enoyloxymethyl)phenoxy]propyl 2-methylprop-2-enoate
CID 118333825
3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate
CID 146653245
6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate
CID 59782884
3-[(2-hydroxyphenyl)methylamino]propyl 2-methylprop-2-enoate
CID 69343341
CID 175978198
CID 175978198

Frequently Asked Questions

What is the IUPAC name of 4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate?
The IUPAC name of 4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate (CID 134354642) is 4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate is C=C(C)C(=O)OCCCOc1cc(O)c2c(c1NCCCCOC(=O)C(C)(C)C)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate?
The InChIKey is QSJLMSFLQJFCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO8/c1-18(2)28(35)38-16-10-15-37-22-17-21(32)23-24(27(34)20-12-7-6-11-19(20)26(23)33)25(22)31-13-8-9-14-39-29(36)30(3,4)5/h6-7,11-12,17,31-32H,1,8-10,13-16H2,2-5H3.
What are the key properties of 4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate?
4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate has a molecular weight of 537.61 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hydroxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134354642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).