(2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

C15H14O4 — CID 101107998

IUPAC(2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
SMILESCCO[C@@H]1CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C15H14O4/c1-2-18-12-8-7-11-14(17)13(16)9-5-3-4-6-10(9)15(11)19-12/h3-6,12H,2,7-8H2,1H3/t12-/m0/s1
InChIKeyPWQZZDZSGHNITN-LBPRGKRZSA-N
MW258.27 g/mol
LogP2.34
Rot. Bonds2

About (2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

(2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione (PubChem CID 101107998) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name(2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
PubChem CID101107998
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
SMILESCCO[C@@H]1CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C15H14O4/c1-2-18-12-8-7-11-14(17)13(16)9-5-3-4-6-10(9)15(11)19-12/h3-6,12H,2,7-8H2,1H3/t12-/m0/s1
InChIKeyPWQZZDZSGHNITN-LBPRGKRZSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The IUPAC name of (2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione (CID 101107998) is (2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione.
What is the SMILES notation for (2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The canonical SMILES for (2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione is CCO[C@@H]1CCC2=C(O1)c1ccccc1C(=O)C2=O.
What is the InChIKey of (2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The InChIKey is PWQZZDZSGHNITN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14O4/c1-2-18-12-8-7-11-14(17)13(16)9-5-3-4-6-10(9)15(11)19-12/h3-6,12H,2,7-8H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
(2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione has a molecular weight of 258.27 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione is sourced from PubChem (CID 101107998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).