7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one

C20H13NO4 — CID 86280486

IUPAC7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one
SMILESC#CCOc1ccc2cc(C(=O)/C=C/c3ccccn3)c(=O)oc2c1
InChIInChI=1S/C20H13NO4/c1-2-11-24-16-8-6-14-12-17(20(23)25-19(14)13-16)18(22)9-7-15-5-3-4-10-21-15/h1,3-10,12-13H,11H2/b9-7+
InChIKeyIIFZPSRGZIQFFY-VQHVLOKHSA-N
MW331.33 g/mol
LogP3.10
Rot. Bonds5

About 7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one

7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one (PubChem CID 86280486) has the molecular formula C20H13NO4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one
PubChem CID86280486
Molecular FormulaC20H13NO4
Molecular Weight331.33 g/mol
Exact Mass331.08
IUPAC Name7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one
SMILESC#CCOc1ccc2cc(C(=O)/C=C/c3ccccn3)c(=O)oc2c1
InChIInChI=1S/C20H13NO4/c1-2-11-24-16-8-6-14-12-17(20(23)25-19(14)13-16)18(22)9-7-15-5-3-4-10-21-15/h1,3-10,12-13H,11H2/b9-7+
InChIKeyIIFZPSRGZIQFFY-VQHVLOKHSA-N
XLogP3.10
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one
CID 101475092
prop-2-ynyl 7-methoxy-2-oxochromene-3-carboxylate
CID 170900330
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one
CID 46369190
(E)-1-(2-hydroxy-4-prop-2-ynoxyphenyl)-3-phenylprop-2-en-1-one
CID 118737996
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 135391714
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
[5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate
CID 89188355
copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate
CID 139238275
7-prop-2-ynoxyisoquinoline-3-carboxylic acid
CID 91044374
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 7066931
3-acetyl-7-butoxychromen-2-one
CID 166072598

Frequently Asked Questions

What is the IUPAC name of 7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one?
The IUPAC name of 7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one (CID 86280486) is 7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one.
What is the SMILES notation for 7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one?
The canonical SMILES for 7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one is C#CCOc1ccc2cc(C(=O)/C=C/c3ccccn3)c(=O)oc2c1.
What is the InChIKey of 7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one?
The InChIKey is IIFZPSRGZIQFFY-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H13NO4/c1-2-11-24-16-8-6-14-12-17(20(23)25-19(14)13-16)18(22)9-7-15-5-3-4-10-21-15/h1,3-10,12-13H,11H2/b9-7+.
What are the key properties of 7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one?
7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one has a molecular weight of 331.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-prop-2-ynoxy-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one is sourced from PubChem (CID 86280486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).