[7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate

C27H22O3 — CID 135073646

IUPAC[7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate
SMILESC#CC(CCC#Cc1ccc(OC)cc1)(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22O3/c1-3-27(24-15-8-5-9-16-24,30-26(28)23-13-6-4-7-14-23)21-11-10-12-22-17-19-25(29-2)20-18-22/h1,4-9,13-20H,11,21H2,2H3
InChIKeyJFUWNELGYMQFAU-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.21
Rot. Bonds6

About [7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate

[7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate (PubChem CID 135073646) has the molecular formula C27H22O3 and a molecular weight of 394.47 g/mol. Its IUPAC name is [7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate.

Molecular Properties

Compound Name[7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate
PubChem CID135073646
Molecular FormulaC27H22O3
Molecular Weight394.47 g/mol
Exact Mass394.16
IUPAC Name[7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate
SMILESC#CC(CCC#Cc1ccc(OC)cc1)(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22O3/c1-3-27(24-15-8-5-9-16-24,30-26(28)23-13-6-4-7-14-23)21-11-10-12-22-17-19-25(29-2)20-18-22/h1,4-9,13-20H,11,21H2,2H3
InChIKeyJFUWNELGYMQFAU-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-methoxyphenyl)-1,3-diphenylprop-2-yn-1-ol
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dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate
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1-(3-chloroprop-1-ynyl)-4-methoxybenzene
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[4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate
CID 22081614
methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate
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[(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate
CID 156506648
1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59591578

Frequently Asked Questions

What is the IUPAC name of [7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate?
The IUPAC name of [7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate (CID 135073646) is [7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate.
What is the SMILES notation for [7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate?
The canonical SMILES for [7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate is C#CC(CCC#Cc1ccc(OC)cc1)(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate?
The InChIKey is JFUWNELGYMQFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O3/c1-3-27(24-15-8-5-9-16-24,30-26(28)23-13-6-4-7-14-23)21-11-10-12-22-17-19-25(29-2)20-18-22/h1,4-9,13-20H,11,21H2,2H3.
What are the key properties of [7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate?
[7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate has a molecular weight of 394.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-methoxyphenyl)-3-phenylhepta-1,6-diyn-3-yl] benzoate is sourced from PubChem (CID 135073646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).