(E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one

C41H41NO3 — CID 10841223

IUPAC(E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one
SMILESCOc1ccc(CCC/C=C/C(=O)[C@H](COCc2ccccc2)NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H41NO3/c1-44-38-29-27-33(28-30-38)17-7-3-16-26-40(43)39(32-45-31-34-18-8-2-9-19-34)42-41(35-20-10-4-11-21-35,36-22-12-5-13-23-36)37-24-14-6-15-25-37/h2,4-6,8-16,18-30,39,42H,3,7,17,31-32H2,1H3/b26-16+/t39-/m0/s1
InChIKeyLLZNYDCXSCOFFB-MJVMJATDSA-N
MW595.78 g/mol
LogP8.31
Rot. Bonds16

About (E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one

(E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one (PubChem CID 10841223) has the molecular formula C41H41NO3 and a molecular weight of 595.78 g/mol. Its IUPAC name is (E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one.

Molecular Properties

Compound Name(E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one
PubChem CID10841223
Molecular FormulaC41H41NO3
Molecular Weight595.78 g/mol
Exact Mass595.31
IUPAC Name(E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one
SMILESCOc1ccc(CCC/C=C/C(=O)[C@H](COCc2ccccc2)NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H41NO3/c1-44-38-29-27-33(28-30-38)17-7-3-16-26-40(43)39(32-45-31-34-18-8-2-9-19-34)42-41(35-20-10-4-11-21-35,36-22-12-5-13-23-36)37-24-14-6-15-25-37/h2,4-6,8-16,18-30,39,42H,3,7,17,31-32H2,1H3/b26-16+/t39-/m0/s1
InChIKeyLLZNYDCXSCOFFB-MJVMJATDSA-N
XLogP8.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.78
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
CID 67997896
(E)-1-(4-methoxyphenyl)-9-phenylnon-2-en-1-one
CID 10734633
methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate
CID 10817856
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-one
CID 58822506
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
(E)-6-[(4-methoxyphenyl)methoxy]hex-3-en-2-one
CID 10752160
N-[1-[3,4-bis(phenylmethoxy)phenyl]-7-(4-methoxyphenyl)-1,4-dioxoheptan-2-yl]formamide
CID 88738122

Frequently Asked Questions

What is the IUPAC name of (E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one?
The IUPAC name of (E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one (CID 10841223) is (E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one.
What is the SMILES notation for (E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one?
The canonical SMILES for (E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one is COc1ccc(CCC/C=C/C(=O)[C@H](COCc2ccccc2)NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one?
The InChIKey is LLZNYDCXSCOFFB-MJVMJATDSA-N. The full InChI is InChI=1S/C41H41NO3/c1-44-38-29-27-33(28-30-38)17-7-3-16-26-40(43)39(32-45-31-34-18-8-2-9-19-34)42-41(35-20-10-4-11-21-35,36-22-12-5-13-23-36)37-24-14-6-15-25-37/h2,4-6,8-16,18-30,39,42H,3,7,17,31-32H2,1H3/b26-16+/t39-/m0/s1.
What are the key properties of (E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one?
(E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one has a molecular weight of 595.78 g/mol, XLogP of 8.31, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one is sourced from PubChem (CID 10841223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).