[4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid

C23H22N4O4 — CID 87088236

IUPAC[4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
SMILESN#Cc1cccc(-c2ccc(CCN(C#N)C(=O)C3(NC(=O)O)CCOCC3)cc2)c1
InChIInChI=1S/C23H22N4O4/c24-15-18-2-1-3-20(14-18)19-6-4-17(5-7-19)8-11-27(16-25)21(28)23(26-22(29)30)9-12-31-13-10-23/h1-7,14,26H,8-13H2,(H,29,30)
InChIKeyZVUQUTJEKDWIQA-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.89
Rot. Bonds6

About [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid

[4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid (PubChem CID 87088236) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid.

Molecular Properties

Compound Name[4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
PubChem CID87088236
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
SMILESN#Cc1cccc(-c2ccc(CCN(C#N)C(=O)C3(NC(=O)O)CCOCC3)cc2)c1
InChIInChI=1S/C23H22N4O4/c24-15-18-2-1-3-20(14-18)19-6-4-17(5-7-19)8-11-27(16-25)21(28)23(26-22(29)30)9-12-31-13-10-23/h1-7,14,26H,8-13H2,(H,29,30)
InChIKeyZVUQUTJEKDWIQA-UHFFFAOYSA-N
XLogP2.89
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
The IUPAC name of [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid (CID 87088236) is [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid.
What is the SMILES notation for [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
The canonical SMILES for [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid is N#Cc1cccc(-c2ccc(CCN(C#N)C(=O)C3(NC(=O)O)CCOCC3)cc2)c1.
What is the InChIKey of [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
The InChIKey is ZVUQUTJEKDWIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c24-15-18-2-1-3-20(14-18)19-6-4-17(5-7-19)8-11-27(16-25)21(28)23(26-22(29)30)9-12-31-13-10-23/h1-7,14,26H,8-13H2,(H,29,30).
What are the key properties of [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
[4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid has a molecular weight of 418.45 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid is sourced from PubChem (CID 87088236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).