4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde

C22H19NO — CID 144675067

IUPAC4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde
SMILESC=C/C=C(C)/N=C(\C)c1ccc(C#Cc2ccc(C=O)cc2)cc1
InChIInChI=1S/C22H19NO/c1-4-5-17(2)23-18(3)22-14-12-20(13-15-22)7-6-19-8-10-21(16-24)11-9-19/h4-5,8-16H,1H2,2-3H3/b17-5+,23-18+
InChIKeyDZJMIOOHQJRDBC-VKEWPZNKSA-N
MW313.40 g/mol
LogP4.80
Rot. Bonds4

About 4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde

4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde (PubChem CID 144675067) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde
PubChem CID144675067
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde
SMILESC=C/C=C(C)/N=C(\C)c1ccc(C#Cc2ccc(C=O)cc2)cc1
InChIInChI=1S/C22H19NO/c1-4-5-17(2)23-18(3)22-14-12-20(13-15-22)7-6-19-8-10-21(16-24)11-9-19/h4-5,8-16H,1H2,2-3H3/b17-5+,23-18+
InChIKeyDZJMIOOHQJRDBC-VKEWPZNKSA-N
XLogP4.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde
CID 88918191
4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde
CID 163848687
4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane
CID 172585763
1-[4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]phenyl]ethanone;molecular hydrogen
CID 172585871
4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde
CID 172585764
4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde
CID 172585870
3-[4-(3H-pyrrol-2-yl)phenyl]benzaldehyde
CID 58276367
4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde
CID 58276752
4-[15-(2,4,6-Trimethylphenyl)porphyrin-5-yl]benzaldehyde
CID 87435958
4-(Benzenecarboximidoyl)benzaldehyde
CID 88108679
4-(4-Formylbenzenecarboximidoyl)benzaldehyde
CID 88109532
4-(6-Tert-butyl-2,3-dihydropyridin-4-yl)benzaldehyde
CID 88860701

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde?
The IUPAC name of 4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde (CID 144675067) is 4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde.
What is the SMILES notation for 4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde?
The canonical SMILES for 4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde is C=C/C=C(C)/N=C(\C)c1ccc(C#Cc2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde?
The InChIKey is DZJMIOOHQJRDBC-VKEWPZNKSA-N. The full InChI is InChI=1S/C22H19NO/c1-4-5-17(2)23-18(3)22-14-12-20(13-15-22)7-6-19-8-10-21(16-24)11-9-19/h4-5,8-16H,1H2,2-3H3/b17-5+,23-18+.
What are the key properties of 4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde?
4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde has a molecular weight of 313.40 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[C-methyl-N-[(2E)-penta-2,4-dien-2-yl]carbonimidoyl]phenyl]ethynyl]benzaldehyde is sourced from PubChem (CID 144675067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).