methyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate

C17H16O4 — CID 66722625

IUPACmethyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC(=CC1=CCCC1)C2=O
InChIInChI=1S/C17H16O4/c1-20-17(19)12-6-7-14-15(9-12)21-10-13(16(14)18)8-11-4-2-3-5-11/h4,6-9H,2-3,5,10H2,1H3
InChIKeyCTGXICJKCAIVDO-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.09
Rot. Bonds2

About methyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate

methyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate (PubChem CID 66722625) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate
PubChem CID66722625
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Namemethyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC(=CC1=CCCC1)C2=O
InChIInChI=1S/C17H16O4/c1-20-17(19)12-6-7-14-15(9-12)21-10-13(16(14)18)8-11-4-2-3-5-11/h4,6-9H,2-3,5,10H2,1H3
InChIKeyCTGXICJKCAIVDO-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 66722983
methyl (6Z)-6-(cyclopentylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 66722546
methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 2439631
methyl 4-[[2-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 3898800
methyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 5092070
(3Z)-7-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
CID 6444482
methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate
CID 54563585
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
methyl 4-(cyclohexen-1-yl)-3-fluorobenzoate
CID 166570461
methyl 9-(methoxymethoxy)-6H-benzo[c]chromene-3-carboxylate
CID 171048762
(3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one
CID 54753315

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate?
The IUPAC name of methyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate (CID 66722625) is methyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate.
What is the SMILES notation for methyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate?
The canonical SMILES for methyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate is COC(=O)c1ccc2c(c1)OCC(=CC1=CCCC1)C2=O.
What is the InChIKey of methyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate?
The InChIKey is CTGXICJKCAIVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-20-17(19)12-6-7-14-15(9-12)21-10-13(16(14)18)8-11-4-2-3-5-11/h4,6-9H,2-3,5,10H2,1H3.
What are the key properties of methyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate?
methyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate is sourced from PubChem (CID 66722625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).