tert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate

C16H16ClNO4 — CID 169334093

IUPACtert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(-c2ccc(C=O)o2)c1
InChIInChI=1S/C16H16ClNO4/c1-16(2,3)22-15(20)18-10-4-6-13(17)12(8-10)14-7-5-11(9-19)21-14/h4-9H,1-3H3,(H,18,20)
InChIKeyGYPWKHTVACHQCC-UHFFFAOYSA-N
MW321.76 g/mol
LogP4.76
Rot. Bonds3

About tert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate

tert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate (PubChem CID 169334093) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate
PubChem CID169334093
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Nametert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(-c2ccc(C=O)o2)c1
InChIInChI=1S/C16H16ClNO4/c1-16(2,3)22-15(20)18-10-4-6-13(17)12(8-10)14-7-5-11(9-19)21-14/h4-9H,1-3H3,(H,18,20)
InChIKeyGYPWKHTVACHQCC-UHFFFAOYSA-N
XLogP4.76
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-chloro-3-(5-formylfuran-2-yl)benzoate
CID 169332455
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
CID 623670
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate
CID 46831746
N-[4-(5-formylfuran-2-yl)-3-methylphenyl]propanamide
CID 169332595
[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
CID 22600111
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate
CID 178199326
tert-butyl N-(5-chloro-6-formyl-2-pyridinyl)carbamate
CID 123779338

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate (CID 169334093) is tert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)c(-c2ccc(C=O)o2)c1.
What is the InChIKey of tert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate?
The InChIKey is GYPWKHTVACHQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-16(2,3)22-15(20)18-10-4-6-13(17)12(8-10)14-7-5-11(9-19)21-14/h4-9H,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate?
tert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate has a molecular weight of 321.76 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate is sourced from PubChem (CID 169334093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).