2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile

C19H11NO3 — CID 162359885

IUPAC2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile
SMILESC#Cc1cc(-c2cc(=O)c3ccc(OC)cc3o2)ccc1C#N
InChIInChI=1S/C19H11NO3/c1-3-12-8-13(4-5-14(12)11-20)18-10-17(21)16-7-6-15(22-2)9-19(16)23-18/h1,4-10H,2H3
InChIKeyRJCJGNXKGBGKGM-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.32
Rot. Bonds2

About 2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile

2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile (PubChem CID 162359885) has the molecular formula C19H11NO3 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile.

Molecular Properties

Compound Name2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile
PubChem CID162359885
Molecular FormulaC19H11NO3
Molecular Weight301.30 g/mol
Exact Mass301.07
IUPAC Name2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile
SMILESC#Cc1cc(-c2cc(=O)c3ccc(OC)cc3o2)ccc1C#N
InChIInChI=1S/C19H11NO3/c1-3-12-8-13(4-5-14(12)11-20)18-10-17(21)16-7-6-15(22-2)9-19(16)23-18/h1,4-10H,2H3
InChIKeyRJCJGNXKGBGKGM-UHFFFAOYSA-N
XLogP3.32
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-7-methoxychromen-4-one
CID 25032618
2-(furan-3-yl)-7-methoxychromen-4-one
CID 127033457
2-(6-methoxynaphthalen-2-yl)chromen-4-one
CID 132606136
2-ethynyl-5-methoxybenzonitrile
CID 166529929
6-methoxy-2-phenylchromen-4-one;hydrate
CID 174958280
6,7-dimethoxy-2-[4-(4-methoxyphenyl)phenyl]chromen-4-one
CID 155754088
7-methoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carbonitrile
CID 71378369
2-[4-methoxy-3-[2-[2-methoxy-5-(4-oxochromen-2-yl)phenyl]ethynyl]phenyl]chromen-4-one
CID 102579300
7-methoxy-2-[4-(3-methylbut-3-enyl)phenyl]chromen-4-one
CID 150348000
2-ethyl-7-methoxychromen-4-one
CID 10013150
2-(4-tert-butylphenyl)-6-methoxychromen-4-one
CID 776400
2-(4-methoxyphenyl)pyrano[2,3-c]pyridin-4-one
CID 53487406

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile?
The IUPAC name of 2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile (CID 162359885) is 2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile.
What is the SMILES notation for 2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile?
The canonical SMILES for 2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile is C#Cc1cc(-c2cc(=O)c3ccc(OC)cc3o2)ccc1C#N.
What is the InChIKey of 2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile?
The InChIKey is RJCJGNXKGBGKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO3/c1-3-12-8-13(4-5-14(12)11-20)18-10-17(21)16-7-6-15(22-2)9-19(16)23-18/h1,4-10H,2H3.
What are the key properties of 2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile?
2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile has a molecular weight of 301.30 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile is sourced from PubChem (CID 162359885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).