2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol

C33H48FNO5 — CID 144994347

IUPAC2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCC(C)(C)C.Cc1c(-c2c(C)c3c(c(C)c2CC(=O)O)CN(C=O)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C23H24FNO4.C6H14.C4H10O/c1-12-15-5-4-6-29-23(15)20(24)7-16(12)22-14(3)19-10-25(11-26)9-18(19)13(2)17(22)8-21(27)28;1-5-6(2,3)4;1-4(2,3)5/h7,11H,4-6,8-10H2,1-3H3,(H,27,28);5H2,1-4H3;5H,1-3H3
InChIKeyAOSAVHXZSNPTTR-UHFFFAOYSA-N
MW557.75 g/mol
LogP7.06
Rot. Bonds4

About 2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol

2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144994347) has the molecular formula C33H48FNO5 and a molecular weight of 557.75 g/mol. Its IUPAC name is 2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol
PubChem CID144994347
Molecular FormulaC33H48FNO5
Molecular Weight557.75 g/mol
Exact Mass557.35
IUPAC Name2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCC(C)(C)C.Cc1c(-c2c(C)c3c(c(C)c2CC(=O)O)CN(C=O)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C23H24FNO4.C6H14.C4H10O/c1-12-15-5-4-6-29-23(15)20(24)7-16(12)22-14(3)19-10-25(11-26)9-18(19)13(2)17(22)8-21(27)28;1-5-6(2,3)4;1-4(2,3)5/h7,11H,4-6,8-10H2,1-3H3,(H,27,28);5H2,1-4H3;5H,1-3H3
InChIKeyAOSAVHXZSNPTTR-UHFFFAOYSA-N
XLogP7.06
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.75
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol (CID 144994347) is 2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.CCC(C)(C)C.Cc1c(-c2c(C)c3c(c(C)c2CC(=O)O)CN(C=O)C3)cc(F)c2c1CCCO2.
What is the InChIKey of 2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol?
The InChIKey is AOSAVHXZSNPTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO4.C6H14.C4H10O/c1-12-15-5-4-6-29-23(15)20(24)7-16(12)22-14(3)19-10-25(11-26)9-18(19)13(2)17(22)8-21(27)28;1-5-6(2,3)4;1-4(2,3)5/h7,11H,4-6,8-10H2,1-3H3,(H,27,28);5H2,1-4H3;5H,1-3H3.
What are the key properties of 2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol?
2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 557.75 g/mol, XLogP of 7.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144994347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).