benzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate

C27H20N4O6 — CID 67490322

IUPACbenzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate
SMILESN#Cc1cc(C(=O)NNC(=O)c2occc2-c2cccc(NC(=O)OCc3ccccc3)c2)ccc1O
InChIInChI=1S/C27H20N4O6/c28-15-20-13-19(9-10-23(20)32)25(33)30-31-26(34)24-22(11-12-36-24)18-7-4-8-21(14-18)29-27(35)37-16-17-5-2-1-3-6-17/h1-14,32H,16H2,(H,29,35)(H,30,33)(H,31,34)
InChIKeyUSUIZLNNFBHGTH-UHFFFAOYSA-N
MW496.48 g/mol
LogP4.35
Rot. Bonds6

About benzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate

benzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate (PubChem CID 67490322) has the molecular formula C27H20N4O6 and a molecular weight of 496.48 g/mol. Its IUPAC name is benzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate
PubChem CID67490322
Molecular FormulaC27H20N4O6
Molecular Weight496.48 g/mol
Exact Mass496.14
IUPAC Namebenzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate
SMILESN#Cc1cc(C(=O)NNC(=O)c2occc2-c2cccc(NC(=O)OCc3ccccc3)c2)ccc1O
InChIInChI=1S/C27H20N4O6/c28-15-20-13-19(9-10-23(20)32)25(33)30-31-26(34)24-22(11-12-36-24)18-7-4-8-21(14-18)29-27(35)37-16-17-5-2-1-3-6-17/h1-14,32H,16H2,(H,29,35)(H,30,33)(H,31,34)
InChIKeyUSUIZLNNFBHGTH-UHFFFAOYSA-N
XLogP4.35
TPSA153.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate (CID 67490322) is benzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate is N#Cc1cc(C(=O)NNC(=O)c2occc2-c2cccc(NC(=O)OCc3ccccc3)c2)ccc1O.
What is the InChIKey of benzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate?
The InChIKey is USUIZLNNFBHGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O6/c28-15-20-13-19(9-10-23(20)32)25(33)30-31-26(34)24-22(11-12-36-24)18-7-4-8-21(14-18)29-27(35)37-16-17-5-2-1-3-6-17/h1-14,32H,16H2,(H,29,35)(H,30,33)(H,31,34).
What are the key properties of benzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate?
benzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate has a molecular weight of 496.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-[[(3-cyano-4-hydroxybenzoyl)amino]carbamoyl]furan-3-yl]phenyl]carbamate is sourced from PubChem (CID 67490322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).