2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H41NO6 — CID 90377444

IUPAC2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCCCCOONc1cc(C)c(-c2ccc3c(c2)CCCO3)c(C(OC(C)(C)C)C(=O)O)c1C
InChIInChI=1S/C29H41NO6/c1-7-8-9-10-16-34-36-30-23-17-19(2)25(22-13-14-24-21(18-22)12-11-15-33-24)26(20(23)3)27(28(31)32)35-29(4,5)6/h13-14,17-18,27,30H,7-12,15-16H2,1-6H3,(H,31,32)
InChIKeySJRSBPGPCQYASX-UHFFFAOYSA-N
MW499.65 g/mol
LogP7.09
Rot. Bonds12

About 2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377444) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90377444
Molecular FormulaC29H41NO6
Molecular Weight499.65 g/mol
Exact Mass499.29
IUPAC Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCCCCOONc1cc(C)c(-c2ccc3c(c2)CCCO3)c(C(OC(C)(C)C)C(=O)O)c1C
InChIInChI=1S/C29H41NO6/c1-7-8-9-10-16-34-36-30-23-17-19(2)25(22-13-14-24-21(18-22)12-11-15-33-24)26(20(23)3)27(28(31)32)35-29(4,5)6/h13-14,17-18,27,30H,7-12,15-16H2,1-6H3,(H,31,32)
InChIKeySJRSBPGPCQYASX-UHFFFAOYSA-N
XLogP7.09
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377444) is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCCCCCOONc1cc(C)c(-c2ccc3c(c2)CCCO3)c(C(OC(C)(C)C)C(=O)O)c1C.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SJRSBPGPCQYASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6/c1-7-8-9-10-16-34-36-30-23-17-19(2)25(22-13-14-24-21(18-22)12-11-15-33-24)26(20(23)3)27(28(31)32)35-29(4,5)6/h13-14,17-18,27,30H,7-12,15-16H2,1-6H3,(H,31,32).
What are the key properties of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 499.65 g/mol, XLogP of 7.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).