[5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate

C22H26O5 — CID 3363265

IUPAC[5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate
SMILESCOc1ccc2c(c1)OC(C)(c1ccc(OC)cc1OC(C)=O)CC2(C)C
InChIInChI=1S/C22H26O5/c1-14(23)26-19-11-15(24-5)8-10-18(19)22(4)13-21(2,3)17-9-7-16(25-6)12-20(17)27-22/h7-12H,13H2,1-6H3
InChIKeyNLZMVLSYOHNEIH-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.60
Rot. Bonds4

About [5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate

[5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate (PubChem CID 3363265) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is [5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate
PubChem CID3363265
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name[5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate
SMILESCOc1ccc2c(c1)OC(C)(c1ccc(OC)cc1OC(C)=O)CC2(C)C
InChIInChI=1S/C22H26O5/c1-14(23)26-19-11-15(24-5)8-10-18(19)22(4)13-21(2,3)17-9-7-16(25-6)12-20(17)27-22/h7-12H,13H2,1-6H3
InChIKeyNLZMVLSYOHNEIH-UHFFFAOYSA-N
XLogP4.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate?
The IUPAC name of [5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate (CID 3363265) is [5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate.
What is the SMILES notation for [5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate?
The canonical SMILES for [5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate is COc1ccc2c(c1)OC(C)(c1ccc(OC)cc1OC(C)=O)CC2(C)C.
What is the InChIKey of [5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate?
The InChIKey is NLZMVLSYOHNEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-14(23)26-19-11-15(24-5)8-10-18(19)22(4)13-21(2,3)17-9-7-16(25-6)12-20(17)27-22/h7-12H,13H2,1-6H3.
What are the key properties of [5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate?
[5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate has a molecular weight of 370.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate is sourced from PubChem (CID 3363265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).