N-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide

C28H27NO2 — CID 12729556

IUPACN-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide
SMILESCOC1(c2ccccc2)C=C(c2ccccc2)C(C)(NC(C)=O)C(c2ccccc2)=C1
InChIInChI=1S/C28H27NO2/c1-21(30)29-27(2)25(22-13-7-4-8-14-22)19-28(31-3,24-17-11-6-12-18-24)20-26(27)23-15-9-5-10-16-23/h4-20H,1-3H3,(H,29,30)
InChIKeyOQOLGHCBMWIAHO-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.60
Rot. Bonds5

About N-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide

N-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide (PubChem CID 12729556) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide
PubChem CID12729556
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC NameN-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide
SMILESCOC1(c2ccccc2)C=C(c2ccccc2)C(C)(NC(C)=O)C(c2ccccc2)=C1
InChIInChI=1S/C28H27NO2/c1-21(30)29-27(2)25(22-13-7-4-8-14-22)19-28(31-3,24-17-11-6-12-18-24)20-26(27)23-15-9-5-10-16-23/h4-20H,1-3H3,(H,29,30)
InChIKeyOQOLGHCBMWIAHO-UHFFFAOYSA-N
XLogP5.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-Diphenyl-1-methoxy-3-benzylaminopropane
CID 187770
N-[3,3,3-trifluoro-1-methoxy-1-(4-phenylphenyl)propyl]acetamide
CID 134838646
N-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)benzamide
CID 12729552
benzyl N-(2,4-diphenylbut-3-yn-2-yl)carbamate
CID 16007172
N-[(2R,6S)-2,6-bis(4-fluorophenyl)-4-methyloxan-4-yl]propanamide
CID 110135535
N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(2,4,5-trifluorophenyl)oxan-4-yl]acetamide
CID 110155012
N-[(2R,4S,6S)-2-(2,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155017
N-[(2R,4S,6S)-2-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155018
N-[(2R,4R,6S)-2-(2,5-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155175
N-[(2R,4R,6S)-2-(2,3-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155176
N-[(2R,4R,6S)-2-(3,5-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155177
N-[(2R,4R,6S)-2-(3,4-difluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155178

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide?
The IUPAC name of N-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide (CID 12729556) is N-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide.
What is the SMILES notation for N-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide?
The canonical SMILES for N-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide is COC1(c2ccccc2)C=C(c2ccccc2)C(C)(NC(C)=O)C(c2ccccc2)=C1.
What is the InChIKey of N-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide?
The InChIKey is OQOLGHCBMWIAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2/c1-21(30)29-27(2)25(22-13-7-4-8-14-22)19-28(31-3,24-17-11-6-12-18-24)20-26(27)23-15-9-5-10-16-23/h4-20H,1-3H3,(H,29,30).
What are the key properties of N-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide?
N-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide has a molecular weight of 409.53 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-1-methyl-2,4,6-triphenylcyclohexa-2,5-dien-1-yl)acetamide is sourced from PubChem (CID 12729556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).