4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene

C22H26ClNO7 — CID 101414693

IUPAC4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene
SMILESC=C[C@H](O[C@H](c1ccc(OC)c(OC)c1)C(C)(Cl)[N+](=O)[O-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H26ClNO7/c1-7-16(14-8-10-17(27-3)19(12-14)29-5)31-21(22(2,23)24(25)26)15-9-11-18(28-4)20(13-15)30-6/h7-13,16,21H,1H2,2-6H3/t16-,21+,22?/m0/s1
InChIKeyIIBLGPICWQZYEB-ROJLGYONSA-N
MW451.90 g/mol
LogP4.94
Rot. Bonds11

About 4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene

4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene (PubChem CID 101414693) has the molecular formula C22H26ClNO7 and a molecular weight of 451.90 g/mol. Its IUPAC name is 4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene
PubChem CID101414693
Molecular FormulaC22H26ClNO7
Molecular Weight451.90 g/mol
Exact Mass451.14
IUPAC Name4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene
SMILESC=C[C@H](O[C@H](c1ccc(OC)c(OC)c1)C(C)(Cl)[N+](=O)[O-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H26ClNO7/c1-7-16(14-8-10-17(27-3)19(12-14)29-5)31-21(22(2,23)24(25)26)15-9-11-18(28-4)20(13-15)30-6/h7-13,16,21H,1H2,2-6H3/t16-,21+,22?/m0/s1
InChIKeyIIBLGPICWQZYEB-ROJLGYONSA-N
XLogP4.94
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethoxy-4-[(1R)-1-methoxyprop-2-enyl]benzene
CID 162908621
4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene
CID 13020595
[(3,4-dimethoxyphenyl)-nitromethyl] formate
CID 19385042
1,2-dimethoxy-4-[(1R)-1,2,2,2-tetrachloroethyl]benzene
CID 6932906
2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
CID 70050014
[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
CID 57260971
S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate
CID 134109071
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
methyl 2-(3,4-dimethoxyphenyl)but-3-enoate
CID 143227806
2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene
CID 143227697
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene
CID 134985620

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene?
The IUPAC name of 4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene (CID 101414693) is 4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene.
What is the SMILES notation for 4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene?
The canonical SMILES for 4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene is C=C[C@H](O[C@H](c1ccc(OC)c(OC)c1)C(C)(Cl)[N+](=O)[O-])c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene?
The InChIKey is IIBLGPICWQZYEB-ROJLGYONSA-N. The full InChI is InChI=1S/C22H26ClNO7/c1-7-16(14-8-10-17(27-3)19(12-14)29-5)31-21(22(2,23)24(25)26)15-9-11-18(28-4)20(13-15)30-6/h7-13,16,21H,1H2,2-6H3/t16-,21+,22?/m0/s1.
What are the key properties of 4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene?
4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene has a molecular weight of 451.90 g/mol, XLogP of 4.94, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(1R)-2-chloro-1-(3,4-dimethoxyphenyl)-2-nitropropoxy]prop-2-enyl]-1,2-dimethoxybenzene is sourced from PubChem (CID 101414693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).