2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C22H23NO4 — CID 162656828

IUPAC2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCC(C)c1ccc(C(Nc2ccccc2)c2oc(CO)cc(=O)c2O)cc1
InChIInChI=1S/C22H23NO4/c1-14(2)15-8-10-16(11-9-15)20(23-17-6-4-3-5-7-17)22-21(26)19(25)12-18(13-24)27-22/h3-12,14,20,23-24,26H,13H2,1-2H3
InChIKeyNRXIMYYOHAAQDM-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.16
Rot. Bonds6

About 2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 162656828) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID162656828
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCC(C)c1ccc(C(Nc2ccccc2)c2oc(CO)cc(=O)c2O)cc1
InChIInChI=1S/C22H23NO4/c1-14(2)15-8-10-16(11-9-15)20(23-17-6-4-3-5-7-17)22-21(26)19(25)12-18(13-24)27-22/h3-12,14,20,23-24,26H,13H2,1-2H3
InChIKeyNRXIMYYOHAAQDM-UHFFFAOYSA-N
XLogP4.16
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[Anilino(phenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 219562
2-[Anilino(naphthalen-2-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 162643336
2-[(3-Fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 162648093
2-[Anilino-(4-bromophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 162648199
4-[[[3-Hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide
CID 162651135
2-[(Benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 162651886
2-[Anilino-(4-methylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 162656912
2-[Anilino-(2-fluorophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 162667063
2-[Anilino-(4-fluorophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 162668459
4-[Anilino-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]benzamide
CID 162674995
5,7-Dihydroxy-2-(1-hydroxy-1-methyl-2-phenylaminoethyl)-9-methyl-1,2,3,4-tetrahydrobenzocyclohepten-6-one
CID 53363034
3-Hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one
CID 162644301

Frequently Asked Questions

What is the IUPAC name of 2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 162656828) is 2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is CC(C)c1ccc(C(Nc2ccccc2)c2oc(CO)cc(=O)c2O)cc1.
What is the InChIKey of 2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is NRXIMYYOHAAQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-14(2)15-8-10-16(11-9-15)20(23-17-6-4-3-5-7-17)22-21(26)19(25)12-18(13-24)27-22/h3-12,14,20,23-24,26H,13H2,1-2H3.
What are the key properties of 2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 365.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 162656828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).