(2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate

C30H40O3 — CID 14532294

IUPAC(2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate
SMILESCCCCC1C(C(=O)Oc2c(C(C)(C)C)cc(OC)cc2C(C)(C)C)=CCc2ccccc21
InChIInChI=1S/C30H40O3/c1-9-10-14-23-22-15-12-11-13-20(22)16-17-24(23)28(31)33-27-25(29(2,3)4)18-21(32-8)19-26(27)30(5,6)7/h11-13,15,17-19,23H,9-10,14,16H2,1-8H3
InChIKeyMXPWQLBVWCUBNB-UHFFFAOYSA-N
MW448.65 g/mol
LogP7.65
Rot. Bonds6

About (2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate

(2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate (PubChem CID 14532294) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate
PubChem CID14532294
Molecular FormulaC30H40O3
Molecular Weight448.65 g/mol
Exact Mass448.30
IUPAC Name(2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate
SMILESCCCCC1C(C(=O)Oc2c(C(C)(C)C)cc(OC)cc2C(C)(C)C)=CCc2ccccc21
InChIInChI=1S/C30H40O3/c1-9-10-14-23-22-15-12-11-13-20(22)16-17-24(23)28(31)33-27-25(29(2,3)4)18-21(32-8)19-26(27)30(5,6)7/h11-13,15,17-19,23H,9-10,14,16H2,1-8H3
InChIKeyMXPWQLBVWCUBNB-UHFFFAOYSA-N
XLogP7.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate
CID 14532284
(2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate
CID 10864108
(2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 10528362
(2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate
CID 11014638
(2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate
CID 10506037
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate
CID 102115782
(2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate
CID 15268806
[2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate
CID 140733902
octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate
CID 118443353
(2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate
CID 139806197
[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate
CID 175426052

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate (CID 14532294) is (2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate is CCCCC1C(C(=O)Oc2c(C(C)(C)C)cc(OC)cc2C(C)(C)C)=CCc2ccccc21.
What is the InChIKey of (2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate?
The InChIKey is MXPWQLBVWCUBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O3/c1-9-10-14-23-22-15-12-11-13-20(22)16-17-24(23)28(31)33-27-25(29(2,3)4)18-21(32-8)19-26(27)30(5,6)7/h11-13,15,17-19,23H,9-10,14,16H2,1-8H3.
What are the key properties of (2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate?
(2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate has a molecular weight of 448.65 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 14532294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).