tert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide

C25H25N3O4 — CID 178084282

IUPACtert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)cc(-c2ccc(Oc3ccccc3)cc2)c1.NC=O
InChIInChI=1S/C24H22N2O3.CH3NO/c1-24(2,3)29-23(27)26-20-14-17(16-25)13-19(15-20)18-9-11-22(12-10-18)28-21-7-5-4-6-8-21;2-1-3/h4-15H,1-3H3,(H,26,27);1H,(H2,2,3)
InChIKeyZFBZETJWOCRPFK-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.47
Rot. Bonds4

About tert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide

tert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide (PubChem CID 178084282) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide.

Molecular Properties

Compound Nametert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide
PubChem CID178084282
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Nametert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)cc(-c2ccc(Oc3ccccc3)cc2)c1.NC=O
InChIInChI=1S/C24H22N2O3.CH3NO/c1-24(2,3)29-23(27)26-20-14-17(16-25)13-19(15-20)18-9-11-22(12-10-18)28-21-7-5-4-6-8-21;2-1-3/h4-15H,1-3H3,(H,26,27);1H,(H2,2,3)
InChIKeyZFBZETJWOCRPFK-UHFFFAOYSA-N
XLogP5.47
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-cyanophenoxy)-5-hydroxyphenyl]carbamate
CID 66818758
tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
CID 58902321
tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate
CID 68784282
tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53218486
tert-butyl N-[4-[(6-cyanonaphthalen-2-yl)methoxy]phenyl]carbamate
CID 139833156
tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate
CID 155772901
tert-butyl N-cyclopenta[b]thiopyran-6-ylcarbamate
CID 174948003
tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate
CID 91581048
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate
CID 167100847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide?
The IUPAC name of tert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide (CID 178084282) is tert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide.
What is the SMILES notation for tert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide?
The canonical SMILES for tert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide is CC(C)(C)OC(=O)Nc1cc(C#N)cc(-c2ccc(Oc3ccccc3)cc2)c1.NC=O.
What is the InChIKey of tert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide?
The InChIKey is ZFBZETJWOCRPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3.CH3NO/c1-24(2,3)29-23(27)26-20-14-17(16-25)13-19(15-20)18-9-11-22(12-10-18)28-21-7-5-4-6-8-21;2-1-3/h4-15H,1-3H3,(H,26,27);1H,(H2,2,3).
What are the key properties of tert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide?
tert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide has a molecular weight of 431.49 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyano-5-(4-phenoxyphenyl)phenyl]carbamate;formamide is sourced from PubChem (CID 178084282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).