[2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate

C31H37NO2 — CID 71615856

IUPAC[2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1c(/C(=C/c2ccccc2)c2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C31H37NO2/c1-30(2,3)24-20-26(28(34-29(33)32(7)8)27(21-24)31(4,5)6)25(23-17-13-10-14-18-23)19-22-15-11-9-12-16-22/h9-21H,1-8H3/b25-19+
InChIKeyBQVFFYVLJQWZNV-NCELDCMTSA-N
MW455.64 g/mol
LogP7.93
Rot. Bonds4

About [2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate

[2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate (PubChem CID 71615856) has the molecular formula C31H37NO2 and a molecular weight of 455.64 g/mol. Its IUPAC name is [2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate
PubChem CID71615856
Molecular FormulaC31H37NO2
Molecular Weight455.64 g/mol
Exact Mass455.28
IUPAC Name[2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1c(/C(=C/c2ccccc2)c2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C31H37NO2/c1-30(2,3)24-20-26(28(34-29(33)32(7)8)27(21-24)31(4,5)6)25(23-17-13-10-14-18-23)19-22-15-11-9-12-16-22/h9-21H,1-8H3/b25-19+
InChIKeyBQVFFYVLJQWZNV-NCELDCMTSA-N
XLogP7.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-chloro-2-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate
CID 71615857
2-[(E)-1,2-diphenylethenyl]-N,N,4-trimethylbenzamide
CID 71527195
3-[(E)-1,2-diphenylethenyl]-N,N-dimethylbenzamide
CID 121493703
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
[3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate
CID 5256187
1-[2-[(E)-1,2-diphenylethenyl]phenyl]ethanone
CID 11380988
2-[2-[(E)-1,2-diphenylethenyl]phenyl]propan-2-amine
CID 102527150
1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
CID 15254869
(2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate
CID 59400552
1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 69494372
(2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate
CID 134884735
3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid
CID 175546183

Frequently Asked Questions

What is the IUPAC name of [2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate (CID 71615856) is [2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1c(/C(=C/c2ccccc2)c2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of [2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is BQVFFYVLJQWZNV-NCELDCMTSA-N. The full InChI is InChI=1S/C31H37NO2/c1-30(2,3)24-20-26(28(34-29(33)32(7)8)27(21-24)31(4,5)6)25(23-17-13-10-14-18-23)19-22-15-11-9-12-16-22/h9-21H,1-8H3/b25-19+.
What are the key properties of [2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate?
[2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 455.64 g/mol, XLogP of 7.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-ditert-butyl-6-[(E)-1,2-diphenylethenyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 71615856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).