3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate

C22H26O4 — CID 10043712

IUPAC3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
SMILESCOc1c(C(=O)OCCC(C)C)c2c(c3ccccc13)OC(C)(C)C=C2
InChIInChI=1S/C22H26O4/c1-14(2)11-13-25-21(23)18-17-10-12-22(3,4)26-19(17)15-8-6-7-9-16(15)20(18)24-5/h6-10,12,14H,11,13H2,1-5H3
InChIKeyQVFHATOJDLHYFF-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.24
Rot. Bonds5

About 3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate

3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate (PubChem CID 10043712) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
PubChem CID10043712
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
SMILESCOc1c(C(=O)OCCC(C)C)c2c(c3ccccc13)OC(C)(C)C=C2
InChIInChI=1S/C22H26O4/c1-14(2)11-13-25-21(23)18-17-10-12-22(3,4)26-19(17)15-8-6-7-9-16(15)20(18)24-5/h6-10,12,14H,11,13H2,1-5H3
InChIKeyQVFHATOJDLHYFF-UHFFFAOYSA-N
XLogP5.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate?
The IUPAC name of 3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate (CID 10043712) is 3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate.
What is the SMILES notation for 3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate?
The canonical SMILES for 3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate is COc1c(C(=O)OCCC(C)C)c2c(c3ccccc13)OC(C)(C)C=C2.
What is the InChIKey of 3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate?
The InChIKey is QVFHATOJDLHYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-14(2)11-13-25-21(23)18-17-10-12-22(3,4)26-19(17)15-8-6-7-9-16(15)20(18)24-5/h6-10,12,14H,11,13H2,1-5H3.
What are the key properties of 3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate?
3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate is sourced from PubChem (CID 10043712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).