[3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate

C25H30N2O3 — CID 24860363

IUPAC[3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate
SMILESC#CCCCCCCCCCNC(=O)Oc1cccc(-c2cccc(C(N)=O)c2)c1
InChIInChI=1S/C25H30N2O3/c1-2-3-4-5-6-7-8-9-10-17-27-25(29)30-23-16-12-14-21(19-23)20-13-11-15-22(18-20)24(26)28/h1,11-16,18-19H,3-10,17H2,(H2,26,28)(H,27,29)
InChIKeyBCKBOXGAYIOHDQ-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.29
Rot. Bonds12

About [3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate

[3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate (PubChem CID 24860363) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is [3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate.

Molecular Properties

Compound Name[3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate
PubChem CID24860363
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name[3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate
SMILESC#CCCCCCCCCCNC(=O)Oc1cccc(-c2cccc(C(N)=O)c2)c1
InChIInChI=1S/C25H30N2O3/c1-2-3-4-5-6-7-8-9-10-17-27-25(29)30-23-16-12-14-21(19-23)20-13-11-15-22(18-20)24(26)28/h1,11-16,18-19H,3-10,17H2,(H2,26,28)(H,27,29)
InChIKeyBCKBOXGAYIOHDQ-UHFFFAOYSA-N
XLogP5.29
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.29
H-Bond Donors ≤ 52
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 [3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate?
The IUPAC name of [3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate (CID 24860363) is [3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate.
What is the SMILES notation for [3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate?
The canonical SMILES for [3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate is C#CCCCCCCCCCNC(=O)Oc1cccc(-c2cccc(C(N)=O)c2)c1.
What is the InChIKey of [3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate?
The InChIKey is BCKBOXGAYIOHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-2-3-4-5-6-7-8-9-10-17-27-25(29)30-23-16-12-14-21(19-23)20-13-11-15-22(18-20)24(26)28/h1,11-16,18-19H,3-10,17H2,(H2,26,28)(H,27,29).
What are the key properties of [3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate?
[3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate has a molecular weight of 406.53 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carbamoylphenyl)phenyl] N-undec-10-ynylcarbamate is sourced from PubChem (CID 24860363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).