4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide

C25H25NO2 — CID 160993571

IUPAC4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide
SMILESC#Cc1ccc(C(=O)NC(CC=C)(CC=C)C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C25H25NO2/c1-4-18-25(19-5-2,23(27)17-14-21-10-8-7-9-11-21)26-24(28)22-15-12-20(6-3)13-16-22/h3-5,7-13,15-16H,1-2,14,17-19H2,(H,26,28)
InChIKeyTUYGVAPFCPVMIX-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.49
Rot. Bonds10

About 4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide

4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide (PubChem CID 160993571) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide.

Molecular Properties

Compound Name4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide
PubChem CID160993571
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide
SMILESC#Cc1ccc(C(=O)NC(CC=C)(CC=C)C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C25H25NO2/c1-4-18-25(19-5-2,23(27)17-14-21-10-8-7-9-11-21)26-24(28)22-15-12-20(6-3)13-16-22/h3-5,7-13,15-16H,1-2,14,17-19H2,(H,26,28)
InChIKeyTUYGVAPFCPVMIX-UHFFFAOYSA-N
XLogP4.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-[(4-ethynylbenzoyl)amino]pent-4-enoic acid
CID 138669093
methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate
CID 102084219
N-[(2R)-2-benzyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]benzamide
CID 102151860
4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid
CID 166856963
(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid
CID 67855850
4-ethynyl-N-methylbenzamide
CID 14596430
4-ethynylbenzoic acid;hydrochloride
CID 87425407
2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate
CID 102006238
N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide
CID 134225429
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide
CID 138484608
N-[(E)-3-methyl-5-phenylpent-2-enyl]benzamide
CID 177309069

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide?
The IUPAC name of 4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide (CID 160993571) is 4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide.
What is the SMILES notation for 4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide?
The canonical SMILES for 4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide is C#Cc1ccc(C(=O)NC(CC=C)(CC=C)C(=O)CCc2ccccc2)cc1.
What is the InChIKey of 4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide?
The InChIKey is TUYGVAPFCPVMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c1-4-18-25(19-5-2,23(27)17-14-21-10-8-7-9-11-21)26-24(28)22-15-12-20(6-3)13-16-22/h3-5,7-13,15-16H,1-2,14,17-19H2,(H,26,28).
What are the key properties of 4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide?
4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide has a molecular weight of 371.48 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N-[4-(3-phenylpropanoyl)hepta-1,6-dien-4-yl]benzamide is sourced from PubChem (CID 160993571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).