ethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate

C21H22O3 — CID 101381862

IUPACethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate
SMILESC=CCc1c(O)c(C(=O)OCC)c(C)c2c1Cc1ccccc1C2
InChIInChI=1S/C21H22O3/c1-4-8-16-18-12-15-10-7-6-9-14(15)11-17(18)13(3)19(20(16)22)21(23)24-5-2/h4,6-7,9-10,22H,1,5,8,11-12H2,2-3H3
InChIKeyIKRJDUSNWBKRRR-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.10
Rot. Bonds4

About ethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate

ethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate (PubChem CID 101381862) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate
PubChem CID101381862
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Nameethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate
SMILESC=CCc1c(O)c(C(=O)OCC)c(C)c2c1Cc1ccccc1C2
InChIInChI=1S/C21H22O3/c1-4-8-16-18-12-15-10-7-6-9-14(15)11-17(18)13(3)19(20(16)22)21(23)24-5-2/h4,6-7,9-10,22H,1,5,8,11-12H2,2-3H3
InChIKeyIKRJDUSNWBKRRR-UHFFFAOYSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-but-3-enyl-3-hydroxy-1-methyl-9,10-dihydroanthracene-2-carboxylate
CID 101381863
ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate
CID 86089524
ethyl 2-hydroxy-3-prop-2-enylbenzoate
CID 71331435
diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
CID 176550892
ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate
CID 102482698
10-oxo-1,2-bis(prop-2-enyl)-9H-thioxanthene-3,4-dicarboxylic acid
CID 70430303
ethyl 3-methyl-1,4-dihydroindeno[1,2-b]pyrrole-2-carboxylate
CID 10105747
ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
CID 101384022
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 3-oxo-2,5-dihydroindeno[1,2-c]pyridazine-4-carboxylate
CID 10848653
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
ethyl 9H-xanthene-1-carboxylate
CID 53405461

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate (CID 101381862) is ethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate is C=CCc1c(O)c(C(=O)OCC)c(C)c2c1Cc1ccccc1C2.
What is the InChIKey of ethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate?
The InChIKey is IKRJDUSNWBKRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-4-8-16-18-12-15-10-7-6-9-14(15)11-17(18)13(3)19(20(16)22)21(23)24-5-2/h4,6-7,9-10,22H,1,5,8,11-12H2,2-3H3.
What are the key properties of ethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate?
ethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-1-methyl-4-prop-2-enyl-9,10-dihydroanthracene-2-carboxylate is sourced from PubChem (CID 101381862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).