tert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate

C25H31NO3 — CID 10691977

IUPACtert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(C#Cc1ccccc1)CCCCOCc1ccccc1
InChIInChI=1S/C25H31NO3/c1-25(2,3)29-24(27)26-23(18-17-21-12-6-4-7-13-21)16-10-11-19-28-20-22-14-8-5-9-15-22/h4-9,12-15,23H,10-11,16,19-20H2,1-3H3,(H,26,27)
InChIKeyUOWJIALJVYVMRA-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.32
Rot. Bonds8

About tert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate

tert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate (PubChem CID 10691977) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is tert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate
PubChem CID10691977
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Nametert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(C#Cc1ccccc1)CCCCOCc1ccccc1
InChIInChI=1S/C25H31NO3/c1-25(2,3)29-24(27)26-23(18-17-21-12-6-4-7-13-21)16-10-11-19-28-20-22-14-8-5-9-15-22/h4-9,12-15,23H,10-11,16,19-20H2,1-3H3,(H,26,27)
InChIKeyUOWJIALJVYVMRA-UHFFFAOYSA-N
XLogP5.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate (CID 10691977) is tert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate is CC(C)(C)OC(=O)NC(C#Cc1ccccc1)CCCCOCc1ccccc1.
What is the InChIKey of tert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate?
The InChIKey is UOWJIALJVYVMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-25(2,3)29-24(27)26-23(18-17-21-12-6-4-7-13-21)16-10-11-19-28-20-22-14-8-5-9-15-22/h4-9,12-15,23H,10-11,16,19-20H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate?
tert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate has a molecular weight of 393.53 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-phenyl-7-phenylmethoxyhept-1-yn-3-yl)carbamate is sourced from PubChem (CID 10691977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).