[4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone

C27H21NO2 — CID 68629016

IUPAC[4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESNc1cccc(OC2(C#Cc3ccccc3)C=CC(C(=O)c3ccccc3)=CC2)c1
InChIInChI=1S/C27H21NO2/c28-24-12-7-13-25(20-24)30-27(17-14-21-8-3-1-4-9-21)18-15-23(16-19-27)26(29)22-10-5-2-6-11-22/h1-13,15-16,18,20H,19,28H2
InChIKeyKHMAATLFUCNCLJ-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.21
Rot. Bonds4

About [4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone

[4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone (PubChem CID 68629016) has the molecular formula C27H21NO2 and a molecular weight of 391.47 g/mol. Its IUPAC name is [4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
PubChem CID68629016
Molecular FormulaC27H21NO2
Molecular Weight391.47 g/mol
Exact Mass391.16
IUPAC Name[4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESNc1cccc(OC2(C#Cc3ccccc3)C=CC(C(=O)c3ccccc3)=CC2)c1
InChIInChI=1S/C27H21NO2/c28-24-12-7-13-25(20-24)30-27(17-14-21-8-3-1-4-9-21)18-15-23(16-19-27)26(29)22-10-5-2-6-11-22/h1-13,15-16,18,20H,19,28H2
InChIKeyKHMAATLFUCNCLJ-UHFFFAOYSA-N
XLogP5.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl)-[4-(2-phenylethynyl)phenyl]methanone
CID 23352814
bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone
CID 134362905
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
(3-aminophenyl)-phenylmethanone
CID 17817
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
[4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174510517
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70545585
1-(3-aminophenyl)-2-phenylethane-1,2-dione
CID 18944432
[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 67900107

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The IUPAC name of [4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone (CID 68629016) is [4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The canonical SMILES for [4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone is Nc1cccc(OC2(C#Cc3ccccc3)C=CC(C(=O)c3ccccc3)=CC2)c1.
What is the InChIKey of [4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The InChIKey is KHMAATLFUCNCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO2/c28-24-12-7-13-25(20-24)30-27(17-14-21-8-3-1-4-9-21)18-15-23(16-19-27)26(29)22-10-5-2-6-11-22/h1-13,15-16,18,20H,19,28H2.
What are the key properties of [4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone?
[4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone has a molecular weight of 391.47 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminophenoxy)-4-(2-phenylethynyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 68629016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).