1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene

C24H24O5 — CID 159438128

IUPAC1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene
SMILESC=C(C)C1C=Cc2ccccc21.CCOC(=O)c1ccccc1C(=O)OC1CO1
InChIInChI=1S/C12H12O5.C12H12/c1-2-15-11(13)8-5-3-4-6-9(8)12(14)17-10-7-16-10;1-9(2)11-8-7-10-5-3-4-6-12(10)11/h3-6,10H,2,7H2,1H3;3-8,11H,1H2,2H3
InChIKeyLRVIWEANOCEAKV-UHFFFAOYSA-N
MW392.45 g/mol
LogP4.75
Rot. Bonds5

About 1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene

1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene (PubChem CID 159438128) has the molecular formula C24H24O5 and a molecular weight of 392.45 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene.

Molecular Properties

Compound Name1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene
PubChem CID159438128
Molecular FormulaC24H24O5
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Name1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene
SMILESC=C(C)C1C=Cc2ccccc21.CCOC(=O)c1ccccc1C(=O)OC1CO1
InChIInChI=1S/C12H12O5.C12H12/c1-2-15-11(13)8-5-3-4-6-9(8)12(14)17-10-7-16-10;1-9(2)11-8-7-10-5-3-4-6-12(10)11/h3-6,10H,2,7H2,1H3;3-8,11H,1H2,2H3
InChIKeyLRVIWEANOCEAKV-UHFFFAOYSA-N
XLogP4.75
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene with MolForge

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Related Compounds

1-prop-1-en-2-yl-1H-indene
CID 12058678
acetic acid;ethyl 1H-indene-1-carboxylate
CID 174482190
ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate
CID 10512902
ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
ethyl 2-cyclopropylbenzoate
CID 118105330
ethyl 2-cyclobutylbenzoate
CID 106942755
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
ethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate
CID 135039820
CID 89246806
CID 89246806

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene?
The IUPAC name of 1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene (CID 159438128) is 1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene.
What is the SMILES notation for 1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene?
The canonical SMILES for 1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene is C=C(C)C1C=Cc2ccccc21.CCOC(=O)c1ccccc1C(=O)OC1CO1.
What is the InChIKey of 1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene?
The InChIKey is LRVIWEANOCEAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5.C12H12/c1-2-15-11(13)8-5-3-4-6-9(8)12(14)17-10-7-16-10;1-9(2)11-8-7-10-5-3-4-6-12(10)11/h3-6,10H,2,7H2,1H3;3-8,11H,1H2,2H3.
What are the key properties of 1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene?
1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene has a molecular weight of 392.45 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-(oxiran-2-yl) benzene-1,2-dicarboxylate;1-prop-1-en-2-yl-1H-indene is sourced from PubChem (CID 159438128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).