benzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate

C20H21NO2 — CID 11162597

IUPACbenzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate
SMILESC=CCC(/C=C/c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO2/c1-2-9-19(15-14-17-10-5-3-6-11-17)21-20(22)23-16-18-12-7-4-8-13-18/h2-8,10-15,19H,1,9,16H2,(H,21,22)/b15-14+
InChIKeyCYEPXAFJFAPJPJ-CCEZHUSRSA-N
MW307.39 g/mol
LogP4.57
Rot. Bonds7

About benzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate

benzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate (PubChem CID 11162597) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is benzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate
PubChem CID11162597
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Namebenzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate
SMILESC=CCC(/C=C/c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO2/c1-2-9-19(15-14-17-10-5-3-6-11-17)21-20(22)23-16-18-12-7-4-8-13-18/h2-8,10-15,19H,1,9,16H2,(H,21,22)/b15-14+
InChIKeyCYEPXAFJFAPJPJ-CCEZHUSRSA-N
XLogP4.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate?
The IUPAC name of benzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate (CID 11162597) is benzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate?
The canonical SMILES for benzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate is C=CCC(/C=C/c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate?
The InChIKey is CYEPXAFJFAPJPJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H21NO2/c1-2-9-19(15-14-17-10-5-3-6-11-17)21-20(22)23-16-18-12-7-4-8-13-18/h2-8,10-15,19H,1,9,16H2,(H,21,22)/b15-14+.
What are the key properties of benzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate?
benzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate has a molecular weight of 307.39 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate is sourced from PubChem (CID 11162597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).