[4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol

C20H16N2O2 — CID 59205212

IUPAC[4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol
SMILES[C-]#[N+]c1cccc(C(O)c2ccncc2C(O)c2ccccc2)c1
InChIInChI=1S/C20H16N2O2/c1-21-16-9-5-8-15(12-16)20(24)17-10-11-22-13-18(17)19(23)14-6-3-2-4-7-14/h2-13,19-20,23-24H
InChIKeyGMVXWUQATQWXBA-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.80
Rot. Bonds4

About [4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol

[4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol (PubChem CID 59205212) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is [4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol.

Molecular Properties

Compound Name[4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol
PubChem CID59205212
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name[4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol
SMILES[C-]#[N+]c1cccc(C(O)c2ccncc2C(O)c2ccccc2)c1
InChIInChI=1S/C20H16N2O2/c1-21-16-9-5-8-15(12-16)20(24)17-10-11-22-13-18(17)19(23)14-6-3-2-4-7-14/h2-13,19-20,23-24H
InChIKeyGMVXWUQATQWXBA-UHFFFAOYSA-N
XLogP3.80
TPSA57.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol?
The IUPAC name of [4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol (CID 59205212) is [4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol.
What is the SMILES notation for [4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol?
The canonical SMILES for [4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol is [C-]#[N+]c1cccc(C(O)c2ccncc2C(O)c2ccccc2)c1.
What is the InChIKey of [4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol?
The InChIKey is GMVXWUQATQWXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-21-16-9-5-8-15(12-16)20(24)17-10-11-22-13-18(17)19(23)14-6-3-2-4-7-14/h2-13,19-20,23-24H.
What are the key properties of [4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol?
[4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol has a molecular weight of 316.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol is sourced from PubChem (CID 59205212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).