(3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene

C24H38ClNO2 — CID 144693483

IUPAC(3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene
SMILESC=CCC(C)CC.COc1cc(C/C(C)=C/C=C/C(C)O)cc(N(C)C)c1Cl
InChIInChI=1S/C17H24ClNO2.C7H14/c1-12(7-6-8-13(2)20)9-14-10-15(19(3)4)17(18)16(11-14)21-5;1-4-6-7(3)5-2/h6-8,10-11,13,20H,9H2,1-5H3;4,7H,1,5-6H2,2-3H3/b8-6+,12-7+;
InChIKeyMFBJXJUVJVDFPA-FSNKCASMSA-N
MW408.03 g/mol
LogP6.45
Rot. Bonds9

About (3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene

(3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene (PubChem CID 144693483) has the molecular formula C24H38ClNO2 and a molecular weight of 408.03 g/mol. Its IUPAC name is (3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene.

Molecular Properties

Compound Name(3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene
PubChem CID144693483
Molecular FormulaC24H38ClNO2
Molecular Weight408.03 g/mol
Exact Mass407.26
IUPAC Name(3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene
SMILESC=CCC(C)CC.COc1cc(C/C(C)=C/C=C/C(C)O)cc(N(C)C)c1Cl
InChIInChI=1S/C17H24ClNO2.C7H14/c1-12(7-6-8-13(2)20)9-14-10-15(19(3)4)17(18)16(11-14)21-5;1-4-6-7(3)5-2/h6-8,10-11,13,20H,9H2,1-5H3;4,7H,1,5-6H2,2-3H3/b8-6+,12-7+;
InChIKeyMFBJXJUVJVDFPA-FSNKCASMSA-N
XLogP6.45
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.03
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol
CID 144693484
2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-N-[4-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-1-en-2-yl]-3-methoxy-N-methylaniline
CID 144935208
4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one
CID 126703959
(3S)-N-[2-chloro-5-[(2E,4E)-2,7-dimethylnona-2,4-dienyl]-3-methoxyphenyl]-3-(2,3-dimethyloxiran-2-yl)-3-hydroxy-N-methylpropanamide;ethane;N-methylethanamine
CID 145224378
(4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide
CID 135303688
N-[2-chloro-3-methoxy-5-(2-methylbut-2-enyl)phenyl]-N-methylformamide
CID 123660248
N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide
CID 155442405
(3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide
CID 89377052
2-chloro-3-methoxy-5-[(2E,4E)-6-methoxy-2-methylhexa-2,4-dienyl]-N-methylaniline
CID 163563816
N-[2-chloro-5-[6-(6-ethyl-3-methyl-2-oxo-1,3-oxazinan-4-yl)-2-methylhepta-2,4-dienyl]-3-methoxyphenyl]-N-methyl-3-(2-methyloxiran-2-yl)propanamide
CID 123666040
[(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
CID 174191704
1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol
CID 61380155

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene?
The IUPAC name of (3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene (CID 144693483) is (3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene.
What is the SMILES notation for (3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene?
The canonical SMILES for (3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene is C=CCC(C)CC.COc1cc(C/C(C)=C/C=C/C(C)O)cc(N(C)C)c1Cl.
What is the InChIKey of (3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene?
The InChIKey is MFBJXJUVJVDFPA-FSNKCASMSA-N. The full InChI is InChI=1S/C17H24ClNO2.C7H14/c1-12(7-6-8-13(2)20)9-14-10-15(19(3)4)17(18)16(11-14)21-5;1-4-6-7(3)5-2/h6-8,10-11,13,20H,9H2,1-5H3;4,7H,1,5-6H2,2-3H3/b8-6+,12-7+;.
What are the key properties of (3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene?
(3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene has a molecular weight of 408.03 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene is sourced from PubChem (CID 144693483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).