methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate

C22H26O4 — CID 75202399

IUPACmethyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1O)OC(C)(CCCC(C)C)C=C2
InChIInChI=1S/C22H26O4/c1-14(2)8-7-12-22(3)13-11-17-18(21(24)25-4)19(23)15-9-5-6-10-16(15)20(17)26-22/h5-6,9-11,13-14,23H,7-8,12H2,1-4H3
InChIKeyZOOZPYCBOHQDQR-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.32
Rot. Bonds5

About methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate

methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate (PubChem CID 75202399) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate
PubChem CID75202399
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Namemethyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1O)OC(C)(CCCC(C)C)C=C2
InChIInChI=1S/C22H26O4/c1-14(2)8-7-12-22(3)13-11-17-18(21(24)25-4)19(23)15-9-5-6-10-16(15)20(17)26-22/h5-6,9-11,13-14,23H,7-8,12H2,1-4H3
InChIKeyZOOZPYCBOHQDQR-UHFFFAOYSA-N
XLogP5.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate (CID 75202399) is methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate is COC(=O)c1c2c(c3ccccc3c1O)OC(C)(CCCC(C)C)C=C2.
What is the InChIKey of methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate?
The InChIKey is ZOOZPYCBOHQDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-14(2)8-7-12-22(3)13-11-17-18(21(24)25-4)19(23)15-9-5-6-10-16(15)20(17)26-22/h5-6,9-11,13-14,23H,7-8,12H2,1-4H3.
What are the key properties of methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate?
methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 75202399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).