2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid

C18H10O4 — CID 162359833

IUPAC2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid
SMILESC#Cc1cc(-c2cc(=O)c3ccccc3o2)ccc1C(=O)O
InChIInChI=1S/C18H10O4/c1-2-11-9-12(7-8-13(11)18(20)21)17-10-15(19)14-5-3-4-6-16(14)22-17/h1,3-10H,(H,20,21)
InChIKeyWBDCCBQUJAETGU-UHFFFAOYSA-N
MW290.27 g/mol
LogP3.14
Rot. Bonds2

About 2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid

2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid (PubChem CID 162359833) has the molecular formula C18H10O4 and a molecular weight of 290.27 g/mol. Its IUPAC name is 2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid.

Molecular Properties

Compound Name2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid
PubChem CID162359833
Molecular FormulaC18H10O4
Molecular Weight290.27 g/mol
Exact Mass290.06
IUPAC Name2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid
SMILESC#Cc1cc(-c2cc(=O)c3ccccc3o2)ccc1C(=O)O
InChIInChI=1S/C18H10O4/c1-2-11-9-12(7-8-13(11)18(20)21)17-10-15(19)14-5-3-4-6-16(14)22-17/h1,3-10H,(H,20,21)
InChIKeyWBDCCBQUJAETGU-UHFFFAOYSA-N
XLogP3.14
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylchromen-4-one
CID 90124083
2-[4-methoxy-3-[2-[2-methoxy-5-(4-oxochromen-2-yl)phenyl]ethynyl]phenyl]chromen-4-one
CID 102579300
copper;2-phenylchromen-4-one
CID 175169427
2-(4-nitrophenyl)chromen-4-one
CID 622510
2-(4-acetylphenyl)chromen-4-one
CID 66553887
2-(3-amino-4-hydroxyphenyl)chromen-4-one
CID 10422373
CID 159796273
CID 159796273
2-(3-hydroxy-4-propan-2-ylphenyl)chromen-4-one
CID 170553002
2-(3,4-dimethoxyphenyl)chromen-4-one
CID 158873505
2-(6-methoxynaphthalen-2-yl)chromen-4-one
CID 132606136
5,7-dihydroxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 68816707
2-ethynyl-4-(7-methoxy-4-oxochromen-2-yl)benzonitrile
CID 162359885

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid?
The IUPAC name of 2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid (CID 162359833) is 2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid.
What is the SMILES notation for 2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid?
The canonical SMILES for 2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid is C#Cc1cc(-c2cc(=O)c3ccccc3o2)ccc1C(=O)O.
What is the InChIKey of 2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid?
The InChIKey is WBDCCBQUJAETGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O4/c1-2-11-9-12(7-8-13(11)18(20)21)17-10-15(19)14-5-3-4-6-16(14)22-17/h1,3-10H,(H,20,21).
What are the key properties of 2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid?
2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid has a molecular weight of 290.27 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-(4-oxochromen-2-yl)benzoic acid is sourced from PubChem (CID 162359833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).