2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate

C35H28O11 — CID 70696996

IUPAC2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
SMILESCOc1ccc2cc(C(C)C(=O)OCCOC(=O)c3cc(OC(C)=O)c4c(c3)C(=O)c3cccc(OC(C)=O)c3C4=O)ccc2c1
InChIInChI=1S/C35H28O11/c1-18(21-8-9-23-15-25(42-4)11-10-22(23)14-21)34(40)43-12-13-44-35(41)24-16-27-31(29(17-24)46-20(3)37)33(39)30-26(32(27)38)6-5-7-28(30)45-19(2)36/h5-11,14-18H,12-13H2,1-4H3
InChIKeyIEZVUOGZKOJOLL-UHFFFAOYSA-N
MW624.60 g/mol
LogP4.98
Rot. Bonds9

About 2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate

2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 70696996) has the molecular formula C35H28O11 and a molecular weight of 624.60 g/mol. Its IUPAC name is 2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID70696996
Molecular FormulaC35H28O11
Molecular Weight624.60 g/mol
Exact Mass624.16
IUPAC Name2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
SMILESCOc1ccc2cc(C(C)C(=O)OCCOC(=O)c3cc(OC(C)=O)c4c(c3)C(=O)c3cccc(OC(C)=O)c3C4=O)ccc2c1
InChIInChI=1S/C35H28O11/c1-18(21-8-9-23-15-25(42-4)11-10-22(23)14-21)34(40)43-12-13-44-35(41)24-16-27-31(29(17-24)46-20(3)37)33(39)30-26(32(27)38)6-5-7-28(30)45-19(2)36/h5-11,14-18H,12-13H2,1-4H3
InChIKeyIEZVUOGZKOJOLL-UHFFFAOYSA-N
XLogP4.98
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.60
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Diacerein
CID 26248
Calphostin C
CID 10930781
C.I. Vat Green 1
CID 31410
Thermorubin
CID 5458199
3',4'-Dimethoxy-alpha-naphthoflavone
CID 276138
1,8-Diphenoxyanthraquinone
CID 66501
1,8-Diacetoxyanthraquinone
CID 16068
2-(4-Methoxyphenyl)benzo[h]chromen-4-one
CID 97548
(E)-1-(2-ethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 118732198
Emodin Triacetate
CID 343129
3-(3,4-Dimethoxyphenyl)benzo[f]chromen-1-one
CID 24208774
10-[2-(4-Benzyloxy-phenyl)-acetyl]-1,8-dihydroxy-10H-anthracen-9-one
CID 10366494

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate (CID 70696996) is 2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate is COc1ccc2cc(C(C)C(=O)OCCOC(=O)c3cc(OC(C)=O)c4c(c3)C(=O)c3cccc(OC(C)=O)c3C4=O)ccc2c1.
What is the InChIKey of 2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is IEZVUOGZKOJOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28O11/c1-18(21-8-9-23-15-25(42-4)11-10-22(23)14-21)34(40)43-12-13-44-35(41)24-16-27-31(29(17-24)46-20(3)37)33(39)30-26(32(27)38)6-5-7-28(30)45-19(2)36/h5-11,14-18H,12-13H2,1-4H3.
What are the key properties of 2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 624.60 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]ethyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 70696996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).