CID 170976412

C41H58N2O8U2 — CID 170976412

IUPAC—
SMILESCc1cc(C)c(C2=C(OCc3ccccc3)C3(CC[CH-]CC3)OC2=O)c(C)c1.[CH2-]CN1CCN(CCOCCOCC(=O)O)CC1.[CH2-]COC[CH2-].[U+2].[U+2]
InChIInChI=1S/C25H27O3.C12H23N2O4.C4H8O.2U/c1-17-14-18(2)21(19(3)15-17)22-23(27-16-20-10-6-4-7-11-20)25(28-24(22)26)12-8-5-9-13-25;1-2-13-3-5-14(6-4-13)7-8-17-9-10-18-11-12(15)16;1-3-5-4-2;;/h4-7,10-11,14-15H,8-9,12-13,16H2,1-3H3;1-11H2,(H,15,16);1-4H2;;/q2*-1;-2;2*+2
InChIKeyXHPYTGUPAPDJIQ-UHFFFAOYSA-N
MW1182.98 g/mol
LogP5.84
Rot. Bonds15

About CID 170976412

CID 170976412 (PubChem CID 170976412) has the molecular formula C41H58N2O8U2 and a molecular weight of 1182.98 g/mol.

Molecular Properties

Compound NameCID 170976412
PubChem CID170976412
Molecular FormulaC41H58N2O8U2
Molecular Weight1182.98 g/mol
Exact Mass1182.52
IUPAC Name—
SMILESCc1cc(C)c(C2=C(OCc3ccccc3)C3(CC[CH-]CC3)OC2=O)c(C)c1.[CH2-]CN1CCN(CCOCCOCC(=O)O)CC1.[CH2-]COC[CH2-].[U+2].[U+2]
InChIInChI=1S/C25H27O3.C12H23N2O4.C4H8O.2U/c1-17-14-18(2)21(19(3)15-17)22-23(27-16-20-10-6-4-7-11-20)25(28-24(22)26)12-8-5-9-13-25;1-2-13-3-5-14(6-4-13)7-8-17-9-10-18-11-12(15)16;1-3-5-4-2;;/h4-7,10-11,14-15H,8-9,12-13,16H2,1-3H3;1-11H2,(H,15,16);1-4H2;;/q2*-1;-2;2*+2
InChIKeyXHPYTGUPAPDJIQ-UHFFFAOYSA-N
XLogP5.84
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.98
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[2-[4-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate
CID 170976170
2-[2-[2-[4-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid
CID 170976241
acetic acid;8-[2-[2-(4-ethylpiperazin-1-yl)ethoxy]ethoxy]-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;uranium(2+)
CID 170976076
N-(3,3-dimethyl-1-oxobutan-2-yl)-2-[2-[2-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
CID 174319920
formaldehyde;2-[2-[2-[2-[2-[2-[2-[[4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 170976469
2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
CID 174321880
8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
CID 174320820
[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
CID 161078914
ethyl [8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 66793895
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9259876
bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate
CID 156599366
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061

Frequently Asked Questions

What is the IUPAC name of CID 170976412?
The IUPAC name of CID 170976412 (CID 170976412) is not available.
What is the SMILES notation for CID 170976412?
The canonical SMILES for CID 170976412 is Cc1cc(C)c(C2=C(OCc3ccccc3)C3(CC[CH-]CC3)OC2=O)c(C)c1.[CH2-]CN1CCN(CCOCCOCC(=O)O)CC1.[CH2-]COC[CH2-].[U+2].[U+2].
What is the InChIKey of CID 170976412?
The InChIKey is XHPYTGUPAPDJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27O3.C12H23N2O4.C4H8O.2U/c1-17-14-18(2)21(19(3)15-17)22-23(27-16-20-10-6-4-7-11-20)25(28-24(22)26)12-8-5-9-13-25;1-2-13-3-5-14(6-4-13)7-8-17-9-10-18-11-12(15)16;1-3-5-4-2;;/h4-7,10-11,14-15H,8-9,12-13,16H2,1-3H3;1-11H2,(H,15,16);1-4H2;;/q2*-1;-2;2*+2.
What are the key properties of CID 170976412?
CID 170976412 has a molecular weight of 1182.98 g/mol, XLogP of 5.84, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170976412 is sourced from PubChem (CID 170976412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).