3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one

C23H21NO2 — CID 142954626

IUPAC3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one
SMILESCNc1ccc(C(=O)C#Cc2cccc(OCC3=CCCC=C3)c2)cc1
InChIInChI=1S/C23H21NO2/c1-24-21-13-11-20(12-14-21)23(25)15-10-18-8-5-9-22(16-18)26-17-19-6-3-2-4-7-19/h3,5-9,11-14,16,24H,2,4,17H2,1H3
InChIKeyRWMVMHXYUAHRDK-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.62
Rot. Bonds5

About 3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one

3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one (PubChem CID 142954626) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one
PubChem CID142954626
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one
SMILESCNc1ccc(C(=O)C#Cc2cccc(OCC3=CCCC=C3)c2)cc1
InChIInChI=1S/C23H21NO2/c1-24-21-13-11-20(12-14-21)23(25)15-10-18-8-5-9-22(16-18)26-17-19-6-3-2-4-7-19/h3,5-9,11-14,16,24H,2,4,17H2,1H3
InChIKeyRWMVMHXYUAHRDK-UHFFFAOYSA-N
XLogP4.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(methylamino)phenyl]-3-(3-phenylmethoxyphenyl)prop-2-yn-1-one
CID 142954637
3-(cyclohexa-1,5-dien-1-ylmethoxy)benzoyl chloride
CID 142144146
1-[3-(2-aminoethoxy)phenyl]-3-phenylprop-2-yn-1-one
CID 25164363
4-[[4-(methylamino)phenoxy]methyl]benzamide
CID 54908957
1-(azetidin-1-yl)-2-[4-(methylamino)phenoxy]ethanone
CID 61026928
1-[4-(methoxymethyl)phenyl]-2-[4-(methylamino)phenoxy]ethanone
CID 20677050
3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile
CID 67990848
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
2-[4-(methylamino)phenoxy]-1-piperidin-1-ylethanone
CID 54908646
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile
CID 4819726
4-[(3-methoxyphenyl)methoxy]-N-methylaniline
CID 39205064

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one?
The IUPAC name of 3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one (CID 142954626) is 3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one.
What is the SMILES notation for 3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one?
The canonical SMILES for 3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one is CNc1ccc(C(=O)C#Cc2cccc(OCC3=CCCC=C3)c2)cc1.
What is the InChIKey of 3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one?
The InChIKey is RWMVMHXYUAHRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2/c1-24-21-13-11-20(12-14-21)23(25)15-10-18-8-5-9-22(16-18)26-17-19-6-3-2-4-7-19/h3,5-9,11-14,16,24H,2,4,17H2,1H3.
What are the key properties of 3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one?
3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one has a molecular weight of 343.43 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one is sourced from PubChem (CID 142954626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).