2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione

C19H22O4 — CID 6526899

IUPAC2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione
SMILESCOc1ccc2c(c1)OC(C)C/C2=C\CC1(C)C(=O)CCC1=O
InChIInChI=1S/C19H22O4/c1-12-10-13(8-9-19(2)17(20)6-7-18(19)21)15-5-4-14(22-3)11-16(15)23-12/h4-5,8,11-12H,6-7,9-10H2,1-3H3/b13-8+
InChIKeyXOHQEBSXZVYUAN-MDWZMJQESA-N
MW314.38 g/mol
LogP3.58
Rot. Bonds3

About 2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione

2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione (PubChem CID 6526899) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione
PubChem CID6526899
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione
SMILESCOc1ccc2c(c1)OC(C)C/C2=C\CC1(C)C(=O)CCC1=O
InChIInChI=1S/C19H22O4/c1-12-10-13(8-9-19(2)17(20)6-7-18(19)21)15-5-4-14(22-3)11-16(15)23-12/h4-5,8,11-12H,6-7,9-10H2,1-3H3/b13-8+
InChIKeyXOHQEBSXZVYUAN-MDWZMJQESA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione
CID 27235123
2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione
CID 11747642
(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 40595579
[(Z)-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] acetate
CID 6160056
2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-propan-2-ylcyclopentane-1,3-dione
CID 165340548
2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one
CID 23465807
6-methoxy-1-benzofuran-3-one
CID 585368
(3Z)-7-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
CID 6444482
methyl (2R)-7-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 142736946
8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
CID 102049944
2-(3,5-dimethylphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 114672605
2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid
CID 596478

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione?
The IUPAC name of 2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione (CID 6526899) is 2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione.
What is the SMILES notation for 2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione?
The canonical SMILES for 2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione is COc1ccc2c(c1)OC(C)C/C2=C\CC1(C)C(=O)CCC1=O.
What is the InChIKey of 2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione?
The InChIKey is XOHQEBSXZVYUAN-MDWZMJQESA-N. The full InChI is InChI=1S/C19H22O4/c1-12-10-13(8-9-19(2)17(20)6-7-18(19)21)15-5-4-14(22-3)11-16(15)23-12/h4-5,8,11-12H,6-7,9-10H2,1-3H3/b13-8+.
What are the key properties of 2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione?
2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione has a molecular weight of 314.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione is sourced from PubChem (CID 6526899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).