(2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one

C21H22O2 — CID 147264613

IUPAC(2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one
SMILESC#CCCC(=O)[C@@H](C)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H22O2/c1-3-4-10-21(22)17(2)15-18-11-13-20(14-12-18)23-16-19-8-6-5-7-9-19/h1,5-9,11-14,17H,4,10,15-16H2,2H3/t17-/m0/s1
InChIKeyCPFUHEFWCDBNNH-KRWDZBQOSA-N
MW306.40 g/mol
LogP4.43
Rot. Bonds8

About (2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one

(2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one (PubChem CID 147264613) has the molecular formula C21H22O2 and a molecular weight of 306.40 g/mol. Its IUPAC name is (2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one.

Molecular Properties

Compound Name(2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one
PubChem CID147264613
Molecular FormulaC21H22O2
Molecular Weight306.40 g/mol
Exact Mass306.16
IUPAC Name(2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one
SMILESC#CCCC(=O)[C@@H](C)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H22O2/c1-3-4-10-21(22)17(2)15-18-11-13-20(14-12-18)23-16-19-8-6-5-7-9-19/h1,5-9,11-14,17H,4,10,15-16H2,2H3/t17-/m0/s1
InChIKeyCPFUHEFWCDBNNH-KRWDZBQOSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one
CID 90999211
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
propan-2-yl 2-(4-phenylmethoxyphenyl)acetate
CID 82550165
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
1-[4-(4-phenylmethoxyphenyl)phenyl]propan-2-ol
CID 18927881
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
CID 46185770
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295
1-(2-phenoxypropyl)-4-phenylmethoxybenzene
CID 150936303
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one?
The IUPAC name of (2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one (CID 147264613) is (2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one.
What is the SMILES notation for (2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one?
The canonical SMILES for (2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one is C#CCCC(=O)[C@@H](C)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one?
The InChIKey is CPFUHEFWCDBNNH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22O2/c1-3-4-10-21(22)17(2)15-18-11-13-20(14-12-18)23-16-19-8-6-5-7-9-19/h1,5-9,11-14,17H,4,10,15-16H2,2H3/t17-/m0/s1.
What are the key properties of (2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one?
(2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one has a molecular weight of 306.40 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one is sourced from PubChem (CID 147264613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).