2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide

C29H40ClNO4 — CID 102147837

IUPAC2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide
SMILESC/C(=C/Cl)CCC[C@@](C)(OCc1ccccc1)[C@@H](CCOCc1ccccc1)OCC(=O)N(C)C
InChIInChI=1S/C29H40ClNO4/c1-24(20-30)12-11-18-29(2,35-22-26-15-9-6-10-16-26)27(34-23-28(32)31(3)4)17-19-33-21-25-13-7-5-8-14-25/h5-10,13-16,20,27H,11-12,17-19,21-23H2,1-4H3/b24-20-/t27-,29-/m1/s1
InChIKeyQZGSNWSRMVLPJI-FIIJOWIQSA-N
MW502.10 g/mol
LogP6.36
Rot. Bonds16

About 2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide

2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide (PubChem CID 102147837) has the molecular formula C29H40ClNO4 and a molecular weight of 502.10 g/mol. Its IUPAC name is 2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide
PubChem CID102147837
Molecular FormulaC29H40ClNO4
Molecular Weight502.10 g/mol
Exact Mass501.26
IUPAC Name2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide
SMILESC/C(=C/Cl)CCC[C@@](C)(OCc1ccccc1)[C@@H](CCOCc1ccccc1)OCC(=O)N(C)C
InChIInChI=1S/C29H40ClNO4/c1-24(20-30)12-11-18-29(2,35-22-26-15-9-6-10-16-26)27(34-23-28(32)31(3)4)17-19-33-21-25-13-7-5-8-14-25/h5-10,13-16,20,27H,11-12,17-19,21-23H2,1-4H3/b24-20-/t27-,29-/m1/s1
InChIKeyQZGSNWSRMVLPJI-FIIJOWIQSA-N
XLogP6.36
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.10
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate
CID 59757620
acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide
CID 161298114
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
(E)-3-methyl-5-phenylmethoxypent-2-enoic acid
CID 101149909
acetic acid;phenylmethoxymethylbenzene
CID 175214238
N,N-dimethyl-4-phenylmethoxybutan-2-amine
CID 142063705
(2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one
CID 102223085
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
4-methyl-6-phenylmethoxyhex-1-en-3-one
CID 175450256
2-hydroxy-4-phenylmethoxybutanal
CID 130035859
N-methyl-4-phenylmethoxy-N-[(1S)-1-pyridin-4-ylethyl]butanamide
CID 94347343
(3-methyl-4-phenylbutoxy)methylbenzene
CID 86049172

Frequently Asked Questions

What is the IUPAC name of 2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide?
The IUPAC name of 2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide (CID 102147837) is 2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide?
The canonical SMILES for 2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide is C/C(=C/Cl)CCC[C@@](C)(OCc1ccccc1)[C@@H](CCOCc1ccccc1)OCC(=O)N(C)C.
What is the InChIKey of 2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide?
The InChIKey is QZGSNWSRMVLPJI-FIIJOWIQSA-N. The full InChI is InChI=1S/C29H40ClNO4/c1-24(20-30)12-11-18-29(2,35-22-26-15-9-6-10-16-26)27(34-23-28(32)31(3)4)17-19-33-21-25-13-7-5-8-14-25/h5-10,13-16,20,27H,11-12,17-19,21-23H2,1-4H3/b24-20-/t27-,29-/m1/s1.
What are the key properties of 2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide?
2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide has a molecular weight of 502.10 g/mol, XLogP of 6.36, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,3R,4R)-9-chloro-4,8-dimethyl-1,4-bis(phenylmethoxy)non-8-en-3-yl]oxy-N,N-dimethylacetamide is sourced from PubChem (CID 102147837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).