(9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate

C19H14O4 — CID 18175784

IUPAC(9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H14O4/c1-3-11(2)19(22)23-15-10-6-9-14-16(15)18(21)13-8-5-4-7-12(13)17(14)20/h4-10H,2-3H2,1H3
InChIKeyNJWMYRDWLBXPNK-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.33
Rot. Bonds3

About (9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate

(9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate (PubChem CID 18175784) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is (9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate.

Molecular Properties

Compound Name(9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate
PubChem CID18175784
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name(9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H14O4/c1-3-11(2)19(22)23-15-10-6-9-14-16(15)18(21)13-8-5-4-7-12(13)17(14)20/h4-10H,2-3H2,1H3
InChIKeyNJWMYRDWLBXPNK-UHFFFAOYSA-N
XLogP3.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate
CID 118679871
methyl (9-oxofluoren-4-yl) carbonate
CID 67416838
ethyl 2-(9,10-dioxoanthracen-1-yl)oxyacetate
CID 11289858
(9-oxofluoren-1-yl)oxymethanethioic S-acid
CID 142695295
1,5-bis(2-methylprop-2-enoxy)anthracene-9,10-dione
CID 11131833
1-(2-hydroxyethoxy)anthracene-9,10-dione
CID 67340699
1-trimethylsilyloxyanthracene-9,10-dione
CID 14923189
[2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate
CID 118040117
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anthracene-9,10-dione
CID 14472276
1-(3-methylbut-2-enoxy)anthracene-9,10-dione
CID 86244771
[5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate
CID 10481685
[5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate
CID 11134561

Frequently Asked Questions

What is the IUPAC name of (9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate?
The IUPAC name of (9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate (CID 18175784) is (9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate.
What is the SMILES notation for (9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate?
The canonical SMILES for (9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate is C=C(CC)C(=O)Oc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate?
The InChIKey is NJWMYRDWLBXPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4/c1-3-11(2)19(22)23-15-10-6-9-14-16(15)18(21)13-8-5-4-7-12(13)17(14)20/h4-10H,2-3H2,1H3.
What are the key properties of (9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate?
(9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate has a molecular weight of 306.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate is sourced from PubChem (CID 18175784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).