CID 88937585

C31H48BF3NO4 — CID 88937585

IUPAC—
SMILESCCCCCCCCc1ccc(CCC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)c(C2[B]C(F)C(F)C2F)c1
InChIInChI=1S/C31H48BF3NO4/c1-7-8-9-10-11-12-13-21-14-15-22(23(18-21)24-25(33)26(34)27(35)32-24)16-17-31(19-38-30(5,6)39-20-31)36-28(37)40-29(2,3)4/h14-15,18,24-27H,7-13,16-17,19-20H2,1-6H3,(H,36,37)
InChIKeyQFRJZNWUVYFYIG-UHFFFAOYSA-N
MW566.53 g/mol
LogP7.30
Rot. Bonds12

About CID 88937585

CID 88937585 (PubChem CID 88937585) has the molecular formula C31H48BF3NO4 and a molecular weight of 566.53 g/mol.

Molecular Properties

Compound NameCID 88937585
PubChem CID88937585
Molecular FormulaC31H48BF3NO4
Molecular Weight566.53 g/mol
Exact Mass566.36
IUPAC Name—
SMILESCCCCCCCCc1ccc(CCC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)c(C2[B]C(F)C(F)C2F)c1
InChIInChI=1S/C31H48BF3NO4/c1-7-8-9-10-11-12-13-21-14-15-22(23(18-21)24-25(33)26(34)27(35)32-24)16-17-31(19-38-30(5,6)39-20-31)36-28(37)40-29(2,3)4/h14-15,18,24-27H,7-13,16-17,19-20H2,1-6H3,(H,36,37)
InChIKeyQFRJZNWUVYFYIG-UHFFFAOYSA-N
XLogP7.30
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 23655367
tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 142738234
tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate
CID 86661768
tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate
CID 23400748
tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate
CID 59407623
tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
CID 134956578
tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 67092162
tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 66726408
methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
CID 135375289
[2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid
CID 66726661
tert-butyl N-[2,2-ditert-butyl-5-[2-(4-hydroxyphenyl)ethyl]-1,3,2-dioxasilinan-5-yl]carbamate
CID 23400757
tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate
CID 87903396

Frequently Asked Questions

What is the IUPAC name of CID 88937585?
The IUPAC name of CID 88937585 (CID 88937585) is not available.
What is the SMILES notation for CID 88937585?
The canonical SMILES for CID 88937585 is CCCCCCCCc1ccc(CCC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)c(C2[B]C(F)C(F)C2F)c1.
What is the InChIKey of CID 88937585?
The InChIKey is QFRJZNWUVYFYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48BF3NO4/c1-7-8-9-10-11-12-13-21-14-15-22(23(18-21)24-25(33)26(34)27(35)32-24)16-17-31(19-38-30(5,6)39-20-31)36-28(37)40-29(2,3)4/h14-15,18,24-27H,7-13,16-17,19-20H2,1-6H3,(H,36,37).
What are the key properties of CID 88937585?
CID 88937585 has a molecular weight of 566.53 g/mol, XLogP of 7.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88937585 is sourced from PubChem (CID 88937585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).