4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate

C26H29NO7 — CID 134354647

IUPAC4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1cc(O)c2c(c1NCCCCOC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H29NO7/c1-3-21(29)34-15-9-8-14-33-20-16-19(28)22-23(24(20)27-12-6-7-13-32-2)26(31)18-11-5-4-10-17(18)25(22)30/h3-5,10-11,16,27-28H,1,6-9,12-15H2,2H3
InChIKeyRDPTWAQQQVEZIL-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.89
Rot. Bonds13

About 4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate

4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate (PubChem CID 134354647) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate.

Molecular Properties

Compound Name4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate
PubChem CID134354647
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Name4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1cc(O)c2c(c1NCCCCOC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H29NO7/c1-3-21(29)34-15-9-8-14-33-20-16-19(28)22-23(24(20)27-12-6-7-13-32-2)26(31)18-11-5-4-10-17(18)25(22)30/h3-5,10-11,16,27-28H,1,6-9,12-15H2,2H3
InChIKeyRDPTWAQQQVEZIL-UHFFFAOYSA-N
XLogP3.89
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-2-[3-(2-methylprop-2-enoyloxy)propoxy]-9,10-dioxoanthracen-1-yl]amino]butyl 2,2-dimethylpropanoate
CID 134354642
1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
4-methoxybutyl prop-2-enoate
CID 22321356
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747
4-[4-hydroxy-2-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate
CID 121338867
3-(2-acetylphenoxy)propyl prop-2-enoate
CID 142301416
1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione
CID 21423399
4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutyl prop-2-enoate
CID 22913120
sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate
CID 159239707
5-[(2-phenylbenzoyl)amino]pentyl prop-2-enoate
CID 171768588
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate
CID 54442571

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate?
The IUPAC name of 4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate (CID 134354647) is 4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate.
What is the SMILES notation for 4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate?
The canonical SMILES for 4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate is C=CC(=O)OCCCCOc1cc(O)c2c(c1NCCCCOC)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate?
The InChIKey is RDPTWAQQQVEZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7/c1-3-21(29)34-15-9-8-14-33-20-16-19(28)22-23(24(20)27-12-6-7-13-32-2)26(31)18-11-5-4-10-17(18)25(22)30/h3-5,10-11,16,27-28H,1,6-9,12-15H2,2H3.
What are the key properties of 4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate?
4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate has a molecular weight of 467.52 g/mol, XLogP of 3.89, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-1-(4-methoxybutylamino)-9,10-dioxoanthracen-2-yl]oxybutyl prop-2-enoate is sourced from PubChem (CID 134354647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).