diethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate

C21H20O5 — CID 57107494

IUPACdiethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate
SMILESCCOC(=O)C=C(C(=O)OCC)C1=c2ccccc2=C2C=CC=CC2O1
InChIInChI=1S/C21H20O5/c1-3-24-19(22)13-17(21(23)25-4-2)20-16-11-6-5-9-14(16)15-10-7-8-12-18(15)26-20/h5-13,18H,3-4H2,1-2H3
InChIKeyXDHSNJNUIYXMLE-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.52
Rot. Bonds5

About diethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate

diethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate (PubChem CID 57107494) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is diethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate.

Molecular Properties

Compound Namediethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate
PubChem CID57107494
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Namediethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate
SMILESCCOC(=O)C=C(C(=O)OCC)C1=c2ccccc2=C2C=CC=CC2O1
InChIInChI=1S/C21H20O5/c1-3-24-19(22)13-17(21(23)25-4-2)20-16-11-6-5-9-14(16)15-10-7-8-12-18(15)26-20/h5-13,18H,3-4H2,1-2H3
InChIKeyXDHSNJNUIYXMLE-UHFFFAOYSA-N
XLogP1.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate?
The IUPAC name of diethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate (CID 57107494) is diethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate.
What is the SMILES notation for diethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate?
The canonical SMILES for diethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate is CCOC(=O)C=C(C(=O)OCC)C1=c2ccccc2=C2C=CC=CC2O1.
What is the InChIKey of diethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate?
The InChIKey is XDHSNJNUIYXMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-3-24-19(22)13-17(21(23)25-4-2)20-16-11-6-5-9-14(16)15-10-7-8-12-18(15)26-20/h5-13,18H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate?
diethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate has a molecular weight of 352.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4aH-benzo[c]chromen-6-yl)but-2-enedioate is sourced from PubChem (CID 57107494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).