[2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate

C17H23NO4 — CID 156877827

IUPAC[2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate
SMILESCC1=C(C(=O)Oc2cc(C(C)C)ccc2NO)C(C)C(C)O1
InChIInChI=1S/C17H23NO4/c1-9(2)13-6-7-14(18-20)15(8-13)22-17(19)16-10(3)11(4)21-12(16)5/h6-11,18,20H,1-5H3
InChIKeyCQPMPCLPVCNNAW-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.85
Rot. Bonds4

About [2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate

[2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate (PubChem CID 156877827) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Name[2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate
PubChem CID156877827
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate
SMILESCC1=C(C(=O)Oc2cc(C(C)C)ccc2NO)C(C)C(C)O1
InChIInChI=1S/C17H23NO4/c1-9(2)13-6-7-14(18-20)15(8-13)22-17(19)16-10(3)11(4)21-12(16)5/h6-11,18,20H,1-5H3
InChIKeyCQPMPCLPVCNNAW-UHFFFAOYSA-N
XLogP3.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(hydroxyamino)-5-propan-2-ylphenyl] (2E,4E)-2-ethenyl-5-methylhepta-2,4-dienoate
CID 156877735
bis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142748007
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
N-(2-methoxy-4-propan-2-ylphenyl)propanamide
CID 110777573
1-amino-N-(2-methoxy-4-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 115189608
(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
CID 836524
3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid
CID 115136415
(2-methoxy-4-propan-2-ylanilino)methanethiol
CID 115227622
(2-methoxy-4-propan-2-ylphenyl) furan-2-carboxylate
CID 58189999
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-5-methylbenzoate
CID 43679229
4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid
CID 115220531
methyl 2-[(2-methyl-5-propan-2-ylphenoxy)methyl]furan-3-carboxylate
CID 55512098

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of [2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate (CID 156877827) is [2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for [2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for [2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate is CC1=C(C(=O)Oc2cc(C(C)C)ccc2NO)C(C)C(C)O1.
What is the InChIKey of [2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is CQPMPCLPVCNNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-9(2)13-6-7-14(18-20)15(8-13)22-17(19)16-10(3)11(4)21-12(16)5/h6-11,18,20H,1-5H3.
What are the key properties of [2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate?
[2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxyamino)-5-propan-2-ylphenyl] 2,3,5-trimethyl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 156877827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).