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

C26H32O4 — CID 177440750

IUPACmethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C)Oc2ccccc2C1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H32O4/c1-15-21(24(28)29-8)22(17-11-9-10-12-20(17)30-15)16-13-18(25(2,3)4)23(27)19(14-16)26(5,6)7/h9-14,22,27H,1-8H3
InChIKeyNXWPOJLDWNYVEL-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.96
Rot. Bonds2

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

methyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate (PubChem CID 177440750) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate
PubChem CID177440750
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Namemethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C)Oc2ccccc2C1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H32O4/c1-15-21(24(28)29-8)22(17-11-9-10-12-20(17)30-15)16-13-18(25(2,3)4)23(27)19(14-16)26(5,6)7/h9-14,22,27H,1-8H3
InChIKeyNXWPOJLDWNYVEL-UHFFFAOYSA-N
XLogP5.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-ditert-butyl-4-(9H-xanthen-9-yl)phenol
CID 139095938
methyl 2-(9H-xanthen-9-yl)benzoate
CID 19816670
2,6-ditert-butyl-4-[(7S)-6-phenyl-7H-benzo[c]xanthen-7-yl]phenol
CID 139095552
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
methyl 2-methyl-1,4-benzodioxine-3-carboxylate
CID 10536259
tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate
CID 44725155
2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide
CID 139193229
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 15100211
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150
3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalene-1,2,4-trione
CID 91563497
[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone
CID 164679515

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate?
The IUPAC name of methyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate (CID 177440750) is methyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate is COC(=O)C1=C(C)Oc2ccccc2C1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of methyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate?
The InChIKey is NXWPOJLDWNYVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-15-21(24(28)29-8)22(17-11-9-10-12-20(17)30-15)16-13-18(25(2,3)4)23(27)19(14-16)26(5,6)7/h9-14,22,27H,1-8H3.
What are the key properties of methyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate?
methyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate is sourced from PubChem (CID 177440750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).