6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride

C27H31ClN2O4 — CID 156010781

IUPAC6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCC(C)(CC(C1=CC=CC=C1)C2=CC=CC=C2)NCC(C3=C4C(=CC(=C3)O)NC(=O)CO4)O.Cl
InChIInChI=1S/C27H30N2O4.ClH/c1-27(2,15-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19)28-16-24(31)21-13-20(30)14-23-26(21)33-17-25(32)29-23;/h3-14,22,24,28,30-31H,15-17H2,1-2H3,(H,29,32);1H
InChIKeyWTENOYZOLQADDX-UHFFFAOYSA-N
MW483.00 g/mol
LogP—
Rot. Bonds8

About 6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride

6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 156010781) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.00 g/mol. Its IUPAC name is 6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
PubChem CID156010781
Molecular FormulaC27H31ClN2O4
Molecular Weight483.00 g/mol
Exact Mass482.20
IUPAC Name6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCC(C)(CC(C1=CC=CC=C1)C2=CC=CC=C2)NCC(C3=C4C(=CC(=C3)O)NC(=O)CO4)O.Cl
InChIInChI=1S/C27H30N2O4.ClH/c1-27(2,15-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19)28-16-24(31)21-13-20(30)14-23-26(21)33-17-25(32)29-23;/h3-14,22,24,28,30-31H,15-17H2,1-2H3,(H,29,32);1H
InChIKeyWTENOYZOLQADDX-UHFFFAOYSA-N
XLogP—
TPSA90.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity612

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

CID 11504295
CID 11504295
CID 11711522
CID 11711522
CID 13121366
CID 13121366
CID 46232769
CID 46232769
CID 156009485
CID 156009485
CID 156010795
CID 156010795
CID 156010907
CID 156010907
CID 156013776
CID 156013776
CID 156014114
CID 156014114
CID 156014684
CID 156014684
CID 156015462
CID 156015462
CID 156015655
CID 156015655

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride (CID 156010781) is 6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride is CC(C)(CC(C1=CC=CC=C1)C2=CC=CC=C2)NCC(C3=C4C(=CC(=C3)O)NC(=O)CO4)O.Cl.
What is the InChIKey of 6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is WTENOYZOLQADDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4.ClH/c1-27(2,15-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19)28-16-24(31)21-13-20(30)14-23-26(21)33-17-25(32)29-23;/h3-14,22,24,28,30-31H,15-17H2,1-2H3,(H,29,32);1H.
What are the key properties of 6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 483.00 g/mol, XLogP of not available, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 156010781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).