tert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate

C25H31NO3 — CID 134842704

IUPACtert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate
SMILESC=CCC(c1ccc(OCc2ccccc2)cc1)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H31NO3/c1-6-11-23(26(18-7-2)24(27)29-25(3,4)5)21-14-16-22(17-15-21)28-19-20-12-9-8-10-13-20/h6-10,12-17,23H,1-2,11,18-19H2,3-5H3
InChIKeyBRIOQRBYUCFQQP-UHFFFAOYSA-N
MW393.53 g/mol
LogP6.31
Rot. Bonds9

About tert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate

tert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate (PubChem CID 134842704) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is tert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate
PubChem CID134842704
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Nametert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate
SMILESC=CCC(c1ccc(OCc2ccccc2)cc1)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H31NO3/c1-6-11-23(26(18-7-2)24(27)29-25(3,4)5)21-14-16-22(17-15-21)28-19-20-12-9-8-10-13-20/h6-10,12-17,23H,1-2,11,18-19H2,3-5H3
InChIKeyBRIOQRBYUCFQQP-UHFFFAOYSA-N
XLogP6.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate (CID 134842704) is tert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate is C=CCC(c1ccc(OCc2ccccc2)cc1)N(CC=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate?
The InChIKey is BRIOQRBYUCFQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-6-11-23(26(18-7-2)24(27)29-25(3,4)5)21-14-16-22(17-15-21)28-19-20-12-9-8-10-13-20/h6-10,12-17,23H,1-2,11,18-19H2,3-5H3.
What are the key properties of tert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate?
tert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate has a molecular weight of 393.53 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-phenylmethoxyphenyl)but-3-enyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 134842704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).