carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one

C23H30NO5- — CID 160512996

IUPACcarbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(CC(C)(C)CCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1.[CH3-]
InChIInChI=1S/C22H27NO5.CH3/c1-22(2,12-14-4-6-16(27-3)7-5-14)9-8-19(25)17-10-15(24)11-18-21(17)28-13-20(26)23-18;/h4-7,10-11,19,24-25H,8-9,12-13H2,1-3H3,(H,23,26);1H3/q;-1
InChIKeyQTHCDKWIGNYAES-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.26
Rot. Bonds7

About carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one

carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one (PubChem CID 160512996) has the molecular formula C23H30NO5- and a molecular weight of 400.50 g/mol. Its IUPAC name is carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Namecarbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
PubChem CID160512996
Molecular FormulaC23H30NO5-
Molecular Weight400.50 g/mol
Exact Mass400.21
IUPAC Namecarbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(CC(C)(C)CCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1.[CH3-]
InChIInChI=1S/C22H27NO5.CH3/c1-22(2,12-14-4-6-16(27-3)7-5-14)9-8-19(25)17-10-15(24)11-18-21(17)28-13-20(26)23-18;/h4-7,10-11,19,24-25H,8-9,12-13H2,1-3H3,(H,23,26);1H3/q;-1
InChIKeyQTHCDKWIGNYAES-UHFFFAOYSA-N
XLogP4.26
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one (CID 160512996) is carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one is COc1ccc(CC(C)(C)CCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1.[CH3-].
What is the InChIKey of carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is QTHCDKWIGNYAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5.CH3/c1-22(2,12-14-4-6-16(27-3)7-5-14)9-8-19(25)17-10-15(24)11-18-21(17)28-13-20(26)23-18;/h4-7,10-11,19,24-25H,8-9,12-13H2,1-3H3,(H,23,26);1H3/q;-1.
What are the key properties of carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one?
carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 400.50 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 160512996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).