methyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate

C26H32O4 — CID 67645384

IUPACmethyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC(c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)=C2
InChIInChI=1S/C26H32O4/c1-25(2,3)20-12-18(13-21(23(20)28-7)26(4,5)6)19-11-16-9-10-17(24(27)29-8)14-22(16)30-15-19/h9-14H,15H2,1-8H3
InChIKeyIEKAZUYVWPFISX-UHFFFAOYSA-N
MW408.54 g/mol
LogP6.01
Rot. Bonds3

About methyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate

methyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate (PubChem CID 67645384) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate
PubChem CID67645384
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Namemethyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC(c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)=C2
InChIInChI=1S/C26H32O4/c1-25(2,3)20-12-18(13-21(23(20)28-7)26(4,5)6)19-11-16-9-10-17(24(27)29-8)14-22(16)30-15-19/h9-14H,15H2,1-8H3
InChIKeyIEKAZUYVWPFISX-UHFFFAOYSA-N
XLogP6.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxy-4,5-dimethoxyphenyl)-2H-chromen-7-ol
CID 102080181
methyl 2H-chromene-7-carboxylate
CID 22313309
methyl 3,4-ditert-butylbenzoate
CID 14173309
7-methoxy-3-(4-methoxyphenyl)-2H-chromene
CID 58678829
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
methyl 3-tert-butyl-4-hydroperoxybenzoate
CID 143859954
methyl 4-tert-butyl-3-propan-2-ylbenzoate
CID 59300556
methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate
CID 77220223
methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate
CID 15908511
3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate
CID 158537958
3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate
CID 158134680
(7-methoxy-2H-chromen-3-yl) hydrogen carbonate
CID 70423170

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate?
The IUPAC name of methyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate (CID 67645384) is methyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate.
What is the SMILES notation for methyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate?
The canonical SMILES for methyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate is COC(=O)c1ccc2c(c1)OCC(c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)=C2.
What is the InChIKey of methyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate?
The InChIKey is IEKAZUYVWPFISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-25(2,3)20-12-18(13-21(23(20)28-7)26(4,5)6)19-11-16-9-10-17(24(27)29-8)14-22(16)30-15-19/h9-14H,15H2,1-8H3.
What are the key properties of methyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate?
methyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate is sourced from PubChem (CID 67645384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).