2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid

C25H24O3 — CID 10237257

IUPAC2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid
SMILESC#Cc1cc(C#Cc2ccc(CC(=O)O)cc2)cc2c1OC(C)(C)CC2(C)C
InChIInChI=1S/C25H24O3/c1-6-20-13-19(12-9-17-7-10-18(11-8-17)15-22(26)27)14-21-23(20)28-25(4,5)16-24(21,2)3/h1,7-8,10-11,13-14H,15-16H2,2-5H3,(H,26,27)
InChIKeyAOIWWOZOUNRXHK-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.53
Rot. Bonds2

About 2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid

2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid (PubChem CID 10237257) has the molecular formula C25H24O3 and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid
PubChem CID10237257
Molecular FormulaC25H24O3
Molecular Weight372.46 g/mol
Exact Mass372.17
IUPAC Name2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid
SMILESC#Cc1cc(C#Cc2ccc(CC(=O)O)cc2)cc2c1OC(C)(C)CC2(C)C
InChIInChI=1S/C25H24O3/c1-6-20-13-19(12-9-17-7-10-18(11-8-17)15-22(26)27)14-21-23(20)28-25(4,5)16-24(21,2)3/h1,7-8,10-11,13-14H,15-16H2,2-5H3,(H,26,27)
InChIKeyAOIWWOZOUNRXHK-UHFFFAOYSA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid (CID 10237257) is 2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid is C#Cc1cc(C#Cc2ccc(CC(=O)O)cc2)cc2c1OC(C)(C)CC2(C)C.
What is the InChIKey of 2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid?
The InChIKey is AOIWWOZOUNRXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O3/c1-6-20-13-19(12-9-17-7-10-18(11-8-17)15-22(26)27)14-21-23(20)28-25(4,5)16-24(21,2)3/h1,7-8,10-11,13-14H,15-16H2,2-5H3,(H,26,27).
What are the key properties of 2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid?
2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid has a molecular weight of 372.46 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid is sourced from PubChem (CID 10237257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).