CID 134864694

C24H28BN2O3 — CID 134864694

IUPAC—
SMILESC=CC1=C(C)/C(=C\C[B]/C=C2/NC(=O)[C@H](C)C2[C@H](C)OCc2ccccc2)NC1=O
InChIInChI=1S/C24H28BN2O3/c1-5-19-15(2)20(26-24(19)29)11-12-25-13-21-22(16(3)23(28)27-21)17(4)30-14-18-9-7-6-8-10-18/h5-11,13,16-17,22H,1,12,14H2,2-4H3,(H,26,29)(H,27,28)/b20-11+,21-13+/t16-,17+,22?/m1/s1
InChIKeyHKZJIOFMVORKFY-JYOWQTDJSA-N
MW403.31 g/mol
LogP3.45
Rot. Bonds8

About CID 134864694

CID 134864694 (PubChem CID 134864694) has the molecular formula C24H28BN2O3 and a molecular weight of 403.31 g/mol.

Molecular Properties

Compound NameCID 134864694
PubChem CID134864694
Molecular FormulaC24H28BN2O3
Molecular Weight403.31 g/mol
Exact Mass403.22
IUPAC Name—
SMILESC=CC1=C(C)/C(=C\C[B]/C=C2/NC(=O)[C@H](C)C2[C@H](C)OCc2ccccc2)NC1=O
InChIInChI=1S/C24H28BN2O3/c1-5-19-15(2)20(26-24(19)29)11-12-25-13-21-22(16(3)23(28)27-21)17(4)30-14-18-9-7-6-8-10-18/h5-11,13,16-17,22H,1,12,14H2,2-4H3,(H,26,29)(H,27,28)/b20-11+,21-13+/t16-,17+,22?/m1/s1
InChIKeyHKZJIOFMVORKFY-JYOWQTDJSA-N
XLogP3.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[methoxy(phenyl)methylidene]-3a,4-dihydro-1H-indol-2-one
CID 141326664
(5E,6E)-3-but-3-enyl-6-ethylidene-4-phenylmethoxy-5-prop-2-enylidenepyridin-2-one
CID 144352032
7,8-Bis(ethenyl)-2-phenylmethoxy-6-azaspiro[3.4]oct-7-en-5-one;ethane
CID 144607601
7-[(Z)-but-2-enyl]-8-ethenyl-2-phenylmethoxy-6-azaspiro[3.4]oct-7-en-5-one
CID 164063832
(3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one
CID 101237572
2-methyl-6-oxo-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]-1H-pyridine-4-carboxamide
CID 120425435
2-methyl-6-oxo-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-1H-pyridine-4-carboxamide
CID 129003457
7,8-Bis(ethenyl)-2-phenylmethoxy-6-azaspiro[3.4]oct-7-en-5-one
CID 144607602

Frequently Asked Questions

What is the IUPAC name of CID 134864694?
The IUPAC name of CID 134864694 (CID 134864694) is not available.
What is the SMILES notation for CID 134864694?
The canonical SMILES for CID 134864694 is C=CC1=C(C)/C(=C\C[B]/C=C2/NC(=O)[C@H](C)C2[C@H](C)OCc2ccccc2)NC1=O.
What is the InChIKey of CID 134864694?
The InChIKey is HKZJIOFMVORKFY-JYOWQTDJSA-N. The full InChI is InChI=1S/C24H28BN2O3/c1-5-19-15(2)20(26-24(19)29)11-12-25-13-21-22(16(3)23(28)27-21)17(4)30-14-18-9-7-6-8-10-18/h5-11,13,16-17,22H,1,12,14H2,2-4H3,(H,26,29)(H,27,28)/b20-11+,21-13+/t16-,17+,22?/m1/s1.
What are the key properties of CID 134864694?
CID 134864694 has a molecular weight of 403.31 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134864694 is sourced from PubChem (CID 134864694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).