2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid

C34H29BN2O2 — CID 88617225

IUPAC2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid
SMILESCCN1C=CC(=CC=C(/N=C(/B(c2ccccc2)c2ccccc2)c2ccccc2)C(=O)O)c2ccccc21
InChIInChI=1S/C34H29BN2O2/c1-2-37-25-24-26(30-20-12-13-21-32(30)37)22-23-31(34(38)39)36-33(27-14-6-3-7-15-27)35(28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-25H,2H2,1H3,(H,38,39)/b26-22?,31-23?,36-33+
InChIKeyALJRDHMCGSPUMD-RZRGUMEBSA-N
MW508.43 g/mol
LogP5.73
Rot. Bonds8

About 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid

2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid (PubChem CID 88617225) has the molecular formula C34H29BN2O2 and a molecular weight of 508.43 g/mol. Its IUPAC name is 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid.

Molecular Properties

Compound Name2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid
PubChem CID88617225
Molecular FormulaC34H29BN2O2
Molecular Weight508.43 g/mol
Exact Mass508.23
IUPAC Name2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid
SMILESCCN1C=CC(=CC=C(/N=C(/B(c2ccccc2)c2ccccc2)c2ccccc2)C(=O)O)c2ccccc21
InChIInChI=1S/C34H29BN2O2/c1-2-37-25-24-26(30-20-12-13-21-32(30)37)22-23-31(34(38)39)36-33(27-14-6-3-7-15-27)35(28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-25H,2H2,1H3,(H,38,39)/b26-22?,31-23?,36-33+
InChIKeyALJRDHMCGSPUMD-RZRGUMEBSA-N
XLogP5.73
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.43
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid
CID 88617215
5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid
CID 88632823
4-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 58082024
2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid
CID 173398193
(4E)-4-(2,2-dimethylbut-3-enylidene)-1-ethylquinoline
CID 173492579
1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422459
3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid
CID 70376476
(4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline
CID 21430950
2-[2-(1-prop-2-enylquinolin-4-ylidene)ethylidene]propanedinitrile
CID 789816
(4Z)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline iodide
CID 6432453
1-ethyl-4-[2-(5-methoxyindol-3-ylidene)ethylidene]quinoline;hydroiodide
CID 131666989
[(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone
CID 88803082

Frequently Asked Questions

What is the IUPAC name of 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid?
The IUPAC name of 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid (CID 88617225) is 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid.
What is the SMILES notation for 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid?
The canonical SMILES for 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid is CCN1C=CC(=CC=C(/N=C(/B(c2ccccc2)c2ccccc2)c2ccccc2)C(=O)O)c2ccccc21.
What is the InChIKey of 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid?
The InChIKey is ALJRDHMCGSPUMD-RZRGUMEBSA-N. The full InChI is InChI=1S/C34H29BN2O2/c1-2-37-25-24-26(30-20-12-13-21-32(30)37)22-23-31(34(38)39)36-33(27-14-6-3-7-15-27)35(28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-25H,2H2,1H3,(H,38,39)/b26-22?,31-23?,36-33+.
What are the key properties of 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid?
2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid has a molecular weight of 508.43 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid is sourced from PubChem (CID 88617225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).