3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid

C27H28O4 — CID 67645530

IUPAC3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid
SMILESCOc1ccc(C2=Cc3cc(C(=O)O)ccc3OC2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H28O4/c1-30-25-5-2-19(22-10-21-9-20(26(28)29)3-4-24(21)31-15-22)11-23(25)27-12-16-6-17(13-27)8-18(7-16)14-27/h2-5,9-11,16-18H,6-8,12-15H2,1H3,(H,28,29)
InChIKeyVJTXYFOYVKUALH-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.79
Rot. Bonds4

About 3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid

3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid (PubChem CID 67645530) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid
PubChem CID67645530
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid
SMILESCOc1ccc(C2=Cc3cc(C(=O)O)ccc3OC2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H28O4/c1-30-25-5-2-19(22-10-21-9-20(26(28)29)3-4-24(21)31-15-22)11-23(25)27-12-16-6-17(13-27)8-18(7-16)14-27/h2-5,9-11,16-18H,6-8,12-15H2,1H3,(H,28,29)
InChIKeyVJTXYFOYVKUALH-UHFFFAOYSA-N
XLogP5.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid?
The IUPAC name of 3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid (CID 67645530) is 3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid.
What is the SMILES notation for 3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid?
The canonical SMILES for 3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid is COc1ccc(C2=Cc3cc(C(=O)O)ccc3OC2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid?
The InChIKey is VJTXYFOYVKUALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-30-25-5-2-19(22-10-21-9-20(26(28)29)3-4-24(21)31-15-22)11-23(25)27-12-16-6-17(13-27)8-18(7-16)14-27/h2-5,9-11,16-18H,6-8,12-15H2,1H3,(H,28,29).
What are the key properties of 3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid?
3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid has a molecular weight of 416.52 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 67645530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).