(2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate

C34H37NO3 — CID 10864108

IUPAC(2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C34H37NO3/c1-33(2,3)29-22-28(37-7)23-30(34(4,5)6)31(29)38-32(36)24-18-20-27(21-19-24)35(25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-23H,1-7H3
InChIKeyZTSVFRRCJXYGEX-UHFFFAOYSA-N
MW507.67 g/mol
LogP8.98
Rot. Bonds6

About (2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate

(2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate (PubChem CID 10864108) has the molecular formula C34H37NO3 and a molecular weight of 507.67 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate
PubChem CID10864108
Molecular FormulaC34H37NO3
Molecular Weight507.67 g/mol
Exact Mass507.28
IUPAC Name(2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C34H37NO3/c1-33(2,3)29-22-28(37-7)23-30(34(4,5)6)31(29)38-32(36)24-18-20-27(21-19-24)35(25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-23H,1-7H3
InChIKeyZTSVFRRCJXYGEX-UHFFFAOYSA-N
XLogP8.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 58.98
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-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
(2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate
CID 11014638
[4-(N-(4-benzoyloxyphenyl)anilino)phenyl] benzoate
CID 163872416
4-(3-methoxy-N-(3-methoxyphenyl)anilino)benzoic acid
CID 139957869
[9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate
CID 132596705
methyl 4-(N-naphthalen-2-ylanilino)benzoate
CID 165349713
(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-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate
CID 59400552
(2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate
CID 10506037
(2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate
CID 14532294
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate?
The IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate (CID 10864108) is (2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate.
What is the SMILES notation for (2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate?
The canonical SMILES for (2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate is COc1cc(C(C)(C)C)c(OC(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate?
The InChIKey is ZTSVFRRCJXYGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO3/c1-33(2,3)29-22-28(37-7)23-30(34(4,5)6)31(29)38-32(36)24-18-20-27(21-19-24)35(25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-23H,1-7H3.
What are the key properties of (2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate?
(2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate has a molecular weight of 507.67 g/mol, XLogP of 8.98, 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) 4-(N-phenylanilino)benzoate is sourced from PubChem (CID 10864108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).