tert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate

C24H29NO2 — CID 101166481

IUPACtert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C/C=C/c1ccccc1)C/C=C/c1ccccc1
InChIInChI=1S/C24H29NO2/c1-24(2,3)27-23(26)25-22(18-10-16-20-12-6-4-7-13-20)19-11-17-21-14-8-5-9-15-21/h4-17,22H,18-19H2,1-3H3,(H,25,26)/b16-10+,17-11+
InChIKeyVJAORZMJGKKSOR-OTYYAQKOSA-N
MW363.50 g/mol
LogP6.09
Rot. Bonds7

About tert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate

tert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate (PubChem CID 101166481) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is tert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate
PubChem CID101166481
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Nametert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C/C=C/c1ccccc1)C/C=C/c1ccccc1
InChIInChI=1S/C24H29NO2/c1-24(2,3)27-23(26)25-22(18-10-16-20-12-6-4-7-13-20)19-11-17-21-14-8-5-9-15-21/h4-17,22H,18-19H2,1-3H3,(H,25,26)/b16-10+,17-11+
InChIKeyVJAORZMJGKKSOR-OTYYAQKOSA-N
XLogP6.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate (CID 101166481) is tert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate is CC(C)(C)OC(=O)NC(C/C=C/c1ccccc1)C/C=C/c1ccccc1.
What is the InChIKey of tert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate?
The InChIKey is VJAORZMJGKKSOR-OTYYAQKOSA-N. The full InChI is InChI=1S/C24H29NO2/c1-24(2,3)27-23(26)25-22(18-10-16-20-12-6-4-7-13-20)19-11-17-21-14-8-5-9-15-21/h4-17,22H,18-19H2,1-3H3,(H,25,26)/b16-10+,17-11+.
What are the key properties of tert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate?
tert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate has a molecular weight of 363.50 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E,6E)-1,7-diphenylhepta-1,6-dien-4-yl]carbamate is sourced from PubChem (CID 101166481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).