pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate

C27H23N3O4 — CID 25155421

IUPACpyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1)OCc1cccnc1
InChIInChI=1S/C27H23N3O4/c31-25-13-12-23(21-6-2-1-3-7-21)15-24(25)30-26(32)22-10-8-19(9-11-22)17-29-27(33)34-18-20-5-4-14-28-16-20/h1-16,31H,17-18H2,(H,29,33)(H,30,32)
InChIKeyARFGMMYMOKJURJ-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.13
Rot. Bonds7

About pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 25155421) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID25155421
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Namepyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1)OCc1cccnc1
InChIInChI=1S/C27H23N3O4/c31-25-13-12-23(21-6-2-1-3-7-21)15-24(25)30-26(32)22-10-8-19(9-11-22)17-29-27(33)34-18-20-5-4-14-28-16-20/h1-16,31H,17-18H2,(H,29,33)(H,30,32)
InChIKeyARFGMMYMOKJURJ-UHFFFAOYSA-N
XLogP5.13
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate (CID 25155421) is pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate is O=C(NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is ARFGMMYMOKJURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c31-25-13-12-23(21-6-2-1-3-7-21)15-24(25)30-26(32)22-10-8-19(9-11-22)17-29-27(33)34-18-20-5-4-14-28-16-20/h1-16,31H,17-18H2,(H,29,33)(H,30,32).
What are the key properties of pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 453.50 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 25155421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).