(4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide

C22H32ClNO3 — CID 135303688

IUPAC(4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide
SMILESCC/C=C/C=C(\C)Cc1cc(OC)c(Cl)c(N(C)C(=O)CC[C@H](C)OC)c1
InChIInChI=1S/C22H32ClNO3/c1-7-8-9-10-16(2)13-18-14-19(22(23)20(15-18)27-6)24(4)21(25)12-11-17(3)26-5/h8-10,14-15,17H,7,11-13H2,1-6H3/b9-8+,16-10+/t17-/m0/s1
InChIKeyOFLGSCNABHNKJF-CVRNTUOHSA-N
MW393.96 g/mol
LogP5.58
Rot. Bonds10

About (4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide

(4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide (PubChem CID 135303688) has the molecular formula C22H32ClNO3 and a molecular weight of 393.96 g/mol. Its IUPAC name is (4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide.

Molecular Properties

Compound Name(4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide
PubChem CID135303688
Molecular FormulaC22H32ClNO3
Molecular Weight393.96 g/mol
Exact Mass393.21
IUPAC Name(4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide
SMILESCC/C=C/C=C(\C)Cc1cc(OC)c(Cl)c(N(C)C(=O)CC[C@H](C)OC)c1
InChIInChI=1S/C22H32ClNO3/c1-7-8-9-10-16(2)13-18-14-19(22(23)20(15-18)27-6)24(4)21(25)12-11-17(3)26-5/h8-10,14-15,17H,7,11-13H2,1-6H3/b9-8+,16-10+/t17-/m0/s1
InChIKeyOFLGSCNABHNKJF-CVRNTUOHSA-N
XLogP5.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.96
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
(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
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
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
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
(3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene
CID 144693483
N-[2-chloro-3-methoxy-5-(2-methylbut-2-enyl)phenyl]-N-methylformamide
CID 123660248
(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
[(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate
CID 142388505
2-chloro-3-methoxy-5-[(2E,4E)-6-methoxy-2-methylhexa-2,4-dienyl]-N-methylaniline
CID 163563816
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
[(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

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide?
The IUPAC name of (4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide (CID 135303688) is (4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide.
What is the SMILES notation for (4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide?
The canonical SMILES for (4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide is CC/C=C/C=C(\C)Cc1cc(OC)c(Cl)c(N(C)C(=O)CC[C@H](C)OC)c1.
What is the InChIKey of (4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide?
The InChIKey is OFLGSCNABHNKJF-CVRNTUOHSA-N. The full InChI is InChI=1S/C22H32ClNO3/c1-7-8-9-10-16(2)13-18-14-19(22(23)20(15-18)27-6)24(4)21(25)12-11-17(3)26-5/h8-10,14-15,17H,7,11-13H2,1-6H3/b9-8+,16-10+/t17-/m0/s1.
What are the key properties of (4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide?
(4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide has a molecular weight of 393.96 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide is sourced from PubChem (CID 135303688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).