CID 178043404

C24H30NO5Si — CID 178043404

IUPAC—
SMILESCC(C)(C)OC(=O)N1CC[C@H]([Si](Cc2cccc(OCc3ccccc3)c2)C(=O)O)C1
InChIInChI=1S/C24H30NO5Si/c1-24(2,3)30-22(26)25-13-12-21(15-25)31(23(27)28)17-19-10-7-11-20(14-19)29-16-18-8-5-4-6-9-18/h4-11,14,21H,12-13,15-17H2,1-3H3,(H,27,28)/t21-/m0/s1
InChIKeyJWLBKYIAOJKBOV-NRFANRHFSA-N
MW440.59 g/mol
LogP5.11
Rot. Bonds7

About CID 178043404

CID 178043404 (PubChem CID 178043404) has the molecular formula C24H30NO5Si and a molecular weight of 440.59 g/mol.

Molecular Properties

Compound NameCID 178043404
PubChem CID178043404
Molecular FormulaC24H30NO5Si
Molecular Weight440.59 g/mol
Exact Mass440.19
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CC[C@H]([Si](Cc2cccc(OCc3ccccc3)c2)C(=O)O)C1
InChIInChI=1S/C24H30NO5Si/c1-24(2,3)30-22(26)25-13-12-21(15-25)31(23(27)28)17-19-10-7-11-20(14-19)29-16-18-8-5-4-6-9-18/h4-11,14,21H,12-13,15-17H2,1-3H3,(H,27,28)/t21-/m0/s1
InChIKeyJWLBKYIAOJKBOV-NRFANRHFSA-N
XLogP5.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
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tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
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tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-phenylmethoxyphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 171082302
tert-butyl 4-hydroxy-3-(2-oxo-4-phenylmethoxy-1-pyridinyl)piperidine-1-carboxylate
CID 54475582
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate
CID 122461753
tert-butyl (3S)-3-[(5-phenylmethoxy-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134579999
tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate
CID 171083204
tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
CID 58758910

Frequently Asked Questions

What is the IUPAC name of CID 178043404?
The IUPAC name of CID 178043404 (CID 178043404) is not available.
What is the SMILES notation for CID 178043404?
The canonical SMILES for CID 178043404 is CC(C)(C)OC(=O)N1CC[C@H]([Si](Cc2cccc(OCc3ccccc3)c2)C(=O)O)C1.
What is the InChIKey of CID 178043404?
The InChIKey is JWLBKYIAOJKBOV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30NO5Si/c1-24(2,3)30-22(26)25-13-12-21(15-25)31(23(27)28)17-19-10-7-11-20(14-19)29-16-18-8-5-4-6-9-18/h4-11,14,21H,12-13,15-17H2,1-3H3,(H,27,28)/t21-/m0/s1.
What are the key properties of CID 178043404?
CID 178043404 has a molecular weight of 440.59 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178043404 is sourced from PubChem (CID 178043404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).