2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid

C24H26O3 — CID 18321999

IUPAC2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid
SMILESCCC1(CC)CCOc2cc(C)c(C#Cc3ccc(CC(=O)O)cc3)cc21
InChIInChI=1S/C24H26O3/c1-4-24(5-2)12-13-27-22-14-17(3)20(16-21(22)24)11-10-18-6-8-19(9-7-18)15-23(25)26/h6-9,14,16H,4-5,12-13,15H2,1-3H3,(H,25,26)
InChIKeyIBBPAVBOZSVOAA-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.86
Rot. Bonds4

About 2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid

2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid (PubChem CID 18321999) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid
PubChem CID18321999
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid
SMILESCCC1(CC)CCOc2cc(C)c(C#Cc3ccc(CC(=O)O)cc3)cc21
InChIInChI=1S/C24H26O3/c1-4-24(5-2)12-13-27-22-14-17(3)20(16-21(22)24)11-10-18-6-8-19(9-7-18)15-23(25)26/h6-9,14,16H,4-5,12-13,15H2,1-3H3,(H,25,26)
InChIKeyIBBPAVBOZSVOAA-UHFFFAOYSA-N
XLogP4.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.86
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-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid (CID 18321999) is 2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid is CCC1(CC)CCOc2cc(C)c(C#Cc3ccc(CC(=O)O)cc3)cc21.
What is the InChIKey of 2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid?
The InChIKey is IBBPAVBOZSVOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3/c1-4-24(5-2)12-13-27-22-14-17(3)20(16-21(22)24)11-10-18-6-8-19(9-7-18)15-23(25)26/h6-9,14,16H,4-5,12-13,15H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid?
2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid has a molecular weight of 362.47 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid is sourced from PubChem (CID 18321999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).