2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid

C30H35NO3 — CID 58531885

IUPAC2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid
SMILESCOc1c(/C=N/C(C(=O)O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C30H35NO3/c1-28(2,3)24-18-21(26(34-7)25(19-24)29(4,5)6)20-31-30(27(32)33,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-20H,1-7H3,(H,32,33)/b31-20+
InChIKeyKKUXDVFHFKRSRZ-AJBULDERSA-N
MW457.61 g/mol
LogP6.74
Rot. Bonds6

About 2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid

2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid (PubChem CID 58531885) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid
PubChem CID58531885
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid
SMILESCOc1c(/C=N/C(C(=O)O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C30H35NO3/c1-28(2,3)24-18-21(26(34-7)25(19-24)29(4,5)6)20-31-30(27(32)33,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-20H,1-7H3,(H,32,33)/b31-20+
InChIKeyKKUXDVFHFKRSRZ-AJBULDERSA-N
XLogP6.74
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid
CID 170873208
1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one
CID 137155264
1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine
CID 143795555
1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine
CID 118119683
2,4-ditert-butyl-6-[[(2R)-1-hydroxy-2-phenylpropan-2-yl]iminomethyl]phenol
CID 136693869
1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine
CID 140702846
1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine
CID 143795605
1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 69494372
1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
CID 15254869
2-hydroxy-2-phenyl-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 139609935
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol
CID 155648257

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid?
The IUPAC name of 2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid (CID 58531885) is 2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid.
What is the SMILES notation for 2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid?
The canonical SMILES for 2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid is COc1c(/C=N/C(C(=O)O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid?
The InChIKey is KKUXDVFHFKRSRZ-AJBULDERSA-N. The full InChI is InChI=1S/C30H35NO3/c1-28(2,3)24-18-21(26(34-7)25(19-24)29(4,5)6)20-31-30(27(32)33,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-20H,1-7H3,(H,32,33)/b31-20+.
What are the key properties of 2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid?
2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid has a molecular weight of 457.61 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid is sourced from PubChem (CID 58531885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).