(2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane

C29H38FNO4 — CID 155731654

IUPAC(2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane
SMILESCC.CC/C=C(/C=C(/C(=O)N(CC)CC)c1cc(OCc2ccc(O)c(F)c2)ccc1C)C(C)=O
InChIInChI=1S/C27H32FNO4.C2H6/c1-6-9-21(19(5)30)15-24(27(32)29(7-2)8-3)23-16-22(12-10-18(23)4)33-17-20-11-13-26(31)25(28)14-20;1-2/h9-16,31H,6-8,17H2,1-5H3;1-2H3/b21-9-,24-15+;
InChIKeyJBUBTRQQROWSRT-LKTLXXHXSA-N
MW483.62 g/mol
LogP6.62
Rot. Bonds10

About (2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane

(2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane (PubChem CID 155731654) has the molecular formula C29H38FNO4 and a molecular weight of 483.62 g/mol. Its IUPAC name is (2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane.

Molecular Properties

Compound Name(2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane
PubChem CID155731654
Molecular FormulaC29H38FNO4
Molecular Weight483.62 g/mol
Exact Mass483.28
IUPAC Name(2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane
SMILESCC.CC/C=C(/C=C(/C(=O)N(CC)CC)c1cc(OCc2ccc(O)c(F)c2)ccc1C)C(C)=O
InChIInChI=1S/C27H32FNO4.C2H6/c1-6-9-21(19(5)30)15-24(27(32)29(7-2)8-3)23-16-22(12-10-18(23)4)33-17-20-11-13-26(31)25(28)14-20;1-2/h9-16,31H,6-8,17H2,1-5H3;1-2H3/b21-9-,24-15+;
InChIKeyJBUBTRQQROWSRT-LKTLXXHXSA-N
XLogP6.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698455
2-bromo-1-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]ethanone
CID 59237860
5-[(4-fluorophenoxy)methyl]-2-methylphenol
CID 117221915
4-[(4-fluorophenoxy)methyl]-2-methylphenol
CID 117220443
4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 106698232
1-[(Z)-2-[(E)-2-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-oxo-3-piperidin-1-ylprop-1-enyl]pent-2-enoyl]-4-phenylpiperidine-4-carbonitrile
CID 155731662
2-fluoro-4-(3-methylbut-2-enoxy)phenol
CID 19816519
1-bromo-4-[(3,4-dimethylphenyl)methoxy]-2-fluorobenzene
CID 65202941
2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
CID 106698429
1-[5-[(6-chloro-3-pyridinyl)methoxy]-2-hydroxyphenyl]ethanone
CID 121418316
methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698483

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane?
The IUPAC name of (2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane (CID 155731654) is (2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane.
What is the SMILES notation for (2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane?
The canonical SMILES for (2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane is CC.CC/C=C(/C=C(/C(=O)N(CC)CC)c1cc(OCc2ccc(O)c(F)c2)ccc1C)C(C)=O.
What is the InChIKey of (2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane?
The InChIKey is JBUBTRQQROWSRT-LKTLXXHXSA-N. The full InChI is InChI=1S/C27H32FNO4.C2H6/c1-6-9-21(19(5)30)15-24(27(32)29(7-2)8-3)23-16-22(12-10-18(23)4)33-17-20-11-13-26(31)25(28)14-20;1-2/h9-16,31H,6-8,17H2,1-5H3;1-2H3/b21-9-,24-15+;.
What are the key properties of (2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane?
(2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane has a molecular weight of 483.62 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane is sourced from PubChem (CID 155731654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).