4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide

C24H17ClN2O — CID 6304716

IUPAC4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide
SMILESO=C(N/N=C(C#Cc1ccccc1)\C=C\c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN2O/c25-22-15-13-21(14-16-22)24(28)27-26-23(17-11-19-7-3-1-4-8-19)18-12-20-9-5-2-6-10-20/h1-11,13-17H,(H,27,28)/b17-11+,26-23+
InChIKeyFXMMSABIKXWHKV-MLOFANIRSA-N
MW384.87 g/mol
LogP5.19
Rot. Bonds4

About 4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide

4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide (PubChem CID 6304716) has the molecular formula C24H17ClN2O and a molecular weight of 384.87 g/mol. Its IUPAC name is 4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide
PubChem CID6304716
Molecular FormulaC24H17ClN2O
Molecular Weight384.87 g/mol
Exact Mass384.10
IUPAC Name4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide
SMILESO=C(N/N=C(C#Cc1ccccc1)\C=C\c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN2O/c25-22-15-13-21(14-16-22)24(28)27-26-23(17-11-19-7-3-1-4-8-19)18-12-20-9-5-2-6-10-20/h1-11,13-17H,(H,27,28)/b17-11+,26-23+
InChIKeyFXMMSABIKXWHKV-MLOFANIRSA-N
XLogP5.19
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.87
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 959776
N-(1,3-diphenylprop-2-enylideneamino)benzamide
CID 3091818
N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 724511
N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide
CID 11068273
3-chloro-N-[[(1Z,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]benzamide
CID 92859984
(2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one
CID 44632248
4-bromo-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6948702
4-bromo-N-(4-phenylbut-3-en-2-ylideneamino)benzamide
CID 834129
4-methoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 7348333
4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide
CID 129026371
2-chloro-N-[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino]benzamide
CID 2227519
1-[(4-chlorobenzoyl)amino]-3-[(E)-2-phenylethenyl]urea
CID 71769328

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide (CID 6304716) is 4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide is O=C(N/N=C(C#Cc1ccccc1)\C=C\c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide?
The InChIKey is FXMMSABIKXWHKV-MLOFANIRSA-N. The full InChI is InChI=1S/C24H17ClN2O/c25-22-15-13-21(14-16-22)24(28)27-26-23(17-11-19-7-3-1-4-8-19)18-12-20-9-5-2-6-10-20/h1-11,13-17H,(H,27,28)/b17-11+,26-23+.
What are the key properties of 4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide?
4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide has a molecular weight of 384.87 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide is sourced from PubChem (CID 6304716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).