1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene

C17H18ClO3P — CID 102071311

IUPAC1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene
SMILESCOP(=O)(OC)[C@@]1(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClO3P/c1-20-22(19,21-2)17(14-6-4-3-5-7-14)12-16(17)13-8-10-15(18)11-9-13/h3-11,16H,12H2,1-2H3/t16-,17-/m1/s1
InChIKeyKLGWCIDDQKBKES-IAGOWNOFSA-N
MW336.76 g/mol
LogP5.21
Rot. Bonds5

About 1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene

1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene (PubChem CID 102071311) has the molecular formula C17H18ClO3P and a molecular weight of 336.76 g/mol. Its IUPAC name is 1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene
PubChem CID102071311
Molecular FormulaC17H18ClO3P
Molecular Weight336.76 g/mol
Exact Mass336.07
IUPAC Name1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene
SMILESCOP(=O)(OC)[C@@]1(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClO3P/c1-20-22(19,21-2)17(14-6-4-3-5-7-14)12-16(17)13-8-10-15(18)11-9-13/h3-11,16H,12H2,1-2H3/t16-,17-/m1/s1
InChIKeyKLGWCIDDQKBKES-IAGOWNOFSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.76
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene?
The IUPAC name of 1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene (CID 102071311) is 1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene.
What is the SMILES notation for 1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene?
The canonical SMILES for 1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene is COP(=O)(OC)[C@@]1(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene?
The InChIKey is KLGWCIDDQKBKES-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H18ClO3P/c1-20-22(19,21-2)17(14-6-4-3-5-7-14)12-16(17)13-8-10-15(18)11-9-13/h3-11,16H,12H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene?
1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene has a molecular weight of 336.76 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(1R,2S)-2-dimethoxyphosphoryl-2-phenylcyclopropyl]benzene is sourced from PubChem (CID 102071311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).