2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid

C22H26O4 — CID 67764185

IUPAC2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid
SMILESC1=Cc2ccccc2OC1.CC(C)c1ccc(C(=O)O)c(O)c1C(C)C
InChIInChI=1S/C13H18O3.C9H8O/c1-7(2)9-5-6-10(13(15)16)12(14)11(9)8(3)4;1-2-6-9-8(4-1)5-3-7-10-9/h5-8,14H,1-4H3,(H,15,16);1-6H,7H2
InChIKeyAGVKHGXAOOCBQZ-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.43
Rot. Bonds3

About 2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid

2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid (PubChem CID 67764185) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid.

Molecular Properties

Compound Name2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid
PubChem CID67764185
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid
SMILESC1=Cc2ccccc2OC1.CC(C)c1ccc(C(=O)O)c(O)c1C(C)C
InChIInChI=1S/C13H18O3.C9H8O/c1-7(2)9-5-6-10(13(15)16)12(14)11(9)8(3)4;1-2-6-9-8(4-1)5-3-7-10-9/h5-8,14H,1-4H3,(H,15,16);1-6H,7H2
InChIKeyAGVKHGXAOOCBQZ-UHFFFAOYSA-N
XLogP5.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid?
The IUPAC name of 2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid (CID 67764185) is 2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid.
What is the SMILES notation for 2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid?
The canonical SMILES for 2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid is C1=Cc2ccccc2OC1.CC(C)c1ccc(C(=O)O)c(O)c1C(C)C.
What is the InChIKey of 2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid?
The InChIKey is AGVKHGXAOOCBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3.C9H8O/c1-7(2)9-5-6-10(13(15)16)12(14)11(9)8(3)4;1-2-6-9-8(4-1)5-3-7-10-9/h5-8,14H,1-4H3,(H,15,16);1-6H,7H2.
What are the key properties of 2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid?
2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid has a molecular weight of 354.45 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromene;2-hydroxy-3,4-di(propan-2-yl)benzoic acid is sourced from PubChem (CID 67764185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).