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

C27H40ClNO2 — CID 144935208

IUPAC2-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
SMILESC=C(CC[C@]1(C)O[C@H]1C)N(C)c1cc(C/C(C)=C/C=C/CC(C)CC)cc(OC)c1Cl
InChIInChI=1S/C27H40ClNO2/c1-9-19(2)12-10-11-13-20(3)16-23-17-24(26(28)25(18-23)30-8)29(7)21(4)14-15-27(6)22(5)31-27/h10-11,13,17-19,22H,4,9,12,14-16H2,1-3,5-8H3/b11-10+,20-13+/t19?,22-,27-/m0/s1
InChIKeyKIKFWIWIGDKXNB-KFTXCQLVSA-N
MW446.08 g/mol
LogP7.74
Rot. Bonds12

About 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

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 (PubChem CID 144935208) has the molecular formula C27H40ClNO2 and a molecular weight of 446.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID144935208
Molecular FormulaC27H40ClNO2
Molecular Weight446.08 g/mol
Exact Mass445.27
IUPAC Name2-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
SMILESC=C(CC[C@]1(C)O[C@H]1C)N(C)c1cc(C/C(C)=C/C=C/CC(C)CC)cc(OC)c1Cl
InChIInChI=1S/C27H40ClNO2/c1-9-19(2)12-10-11-13-20(3)16-23-17-24(26(28)25(18-23)30-8)29(7)21(4)14-15-27(6)22(5)31-27/h10-11,13,17-19,22H,4,9,12,14-16H2,1-3,5-8H3/b11-10+,20-13+/t19?,22-,27-/m0/s1
InChIKeyKIKFWIWIGDKXNB-KFTXCQLVSA-N
XLogP7.74
TPSA25.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.08
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
(3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol;4-methylhex-1-ene
CID 144693483
(4S)-N-[2-chloro-3-methoxy-5-[(2E,4E)-2-methylhepta-2,4-dienyl]phenyl]-4-methoxy-N-methylpentanamide
CID 135303688
(3E,5E)-7-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-6-methylhepta-3,5-dien-2-ol
CID 144693484
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
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
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
6-[1-[3-[6-[2-chloro-3-methoxy-5-(6-methoxy-2-methylhexa-2,4-dienyl)phenyl]-5-methyl-3-oxohexyl]-3-methyloxiran-2-yl]ethyl]-4-hydroxy-1,3-oxazinan-2-one
CID 123658898
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
2-chloro-3-methoxy-5-[(2E,4E)-6-methoxy-2-methylhexa-2,4-dienyl]-N-methylaniline
CID 163563816
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CC[C@]1(C)O[C@H]1C)N(C)c1cc(C/C(C)=C/C=C/CC(C)CC)cc(OC)c1Cl.
What is the InChIKey of 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?
The InChIKey is KIKFWIWIGDKXNB-KFTXCQLVSA-N. The full InChI is InChI=1S/C27H40ClNO2/c1-9-19(2)12-10-11-13-20(3)16-23-17-24(26(28)25(18-23)30-8)29(7)21(4)14-15-27(6)22(5)31-27/h10-11,13,17-19,22H,4,9,12,14-16H2,1-3,5-8H3/b11-10+,20-13+/t19?,22-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.08 g/mol, XLogP of 7.74, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144935208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).