(2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate

C32H43NO3 — CID 15268806

IUPAC(2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)c2ccc3ccccc3c2N(C(C)C)C(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C32H43NO3/c1-20(2)33(21(3)4)28-24-15-13-12-14-22(24)16-17-25(28)30(34)36-29-26(31(5,6)7)18-23(35-11)19-27(29)32(8,9)10/h12-21H,1-11H3
InChIKeyWALZHAVTRHQLIO-UHFFFAOYSA-N
MW489.70 g/mol
LogP8.29
Rot. Bonds6

About (2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate

(2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate (PubChem CID 15268806) has the molecular formula C32H43NO3 and a molecular weight of 489.70 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate
PubChem CID15268806
Molecular FormulaC32H43NO3
Molecular Weight489.70 g/mol
Exact Mass489.32
IUPAC Name(2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)c2ccc3ccccc3c2N(C(C)C)C(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C32H43NO3/c1-20(2)33(21(3)4)28-24-15-13-12-14-22(24)16-17-25(28)30(34)36-29-26(31(5,6)7)18-23(35-11)19-27(29)32(8,9)10/h12-21H,1-11H3
InChIKeyWALZHAVTRHQLIO-UHFFFAOYSA-N
XLogP8.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-methoxyphenyl) 4-(N-phenylanilino)benzoate
CID 10864108
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate
CID 102115782
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate
CID 11048948
(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate
CID 10873887
(3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate
CID 11328103
(2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate
CID 139806197
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate
CID 10983310
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
methyl 3-tert-butylnaphthalene-2-carboxylate
CID 58452214
(2,6-ditert-butyl-4-methoxyphenyl) N-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]carbamate
CID 10279576

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate (CID 15268806) is (2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate is COc1cc(C(C)(C)C)c(OC(=O)c2ccc3ccccc3c2N(C(C)C)C(C)C)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate?
The InChIKey is WALZHAVTRHQLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO3/c1-20(2)33(21(3)4)28-24-15-13-12-14-22(24)16-17-25(28)30(34)36-29-26(31(5,6)7)18-23(35-11)19-27(29)32(8,9)10/h12-21H,1-11H3.
What are the key properties of (2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate?
(2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate has a molecular weight of 489.70 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate is sourced from PubChem (CID 15268806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).