[(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate

C23H25BrO3 — CID 101018264

IUPAC[(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate
SMILESC/C=C/[C@H]1[C@H](COCc2ccccc2)CC[C@H]1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H25BrO3/c1-2-6-21-19(16-26-15-17-7-4-3-5-8-17)11-14-22(21)27-23(25)18-9-12-20(24)13-10-18/h2-10,12-13,19,21-22H,11,14-16H2,1H3/b6-2+/t19-,21-,22+/m0/s1
InChIKeyRAPPEXCJHBZJBA-PQRDYABGSA-N
MW429.35 g/mol
LogP5.79
Rot. Bonds7

About [(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate

[(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate (PubChem CID 101018264) has the molecular formula C23H25BrO3 and a molecular weight of 429.35 g/mol. Its IUPAC name is [(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate
PubChem CID101018264
Molecular FormulaC23H25BrO3
Molecular Weight429.35 g/mol
Exact Mass428.10
IUPAC Name[(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate
SMILESC/C=C/[C@H]1[C@H](COCc2ccccc2)CC[C@H]1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H25BrO3/c1-2-6-21-19(16-26-15-17-7-4-3-5-8-17)11-14-22(21)27-23(25)18-9-12-20(24)13-10-18/h2-10,12-13,19,21-22H,11,14-16H2,1H3/b6-2+/t19-,21-,22+/m0/s1
InChIKeyRAPPEXCJHBZJBA-PQRDYABGSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.35
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate?
The IUPAC name of [(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate (CID 101018264) is [(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate.
What is the SMILES notation for [(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate?
The canonical SMILES for [(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate is C/C=C/[C@H]1[C@H](COCc2ccccc2)CC[C@H]1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate?
The InChIKey is RAPPEXCJHBZJBA-PQRDYABGSA-N. The full InChI is InChI=1S/C23H25BrO3/c1-2-6-21-19(16-26-15-17-7-4-3-5-8-17)11-14-22(21)27-23(25)18-9-12-20(24)13-10-18/h2-10,12-13,19,21-22H,11,14-16H2,1H3/b6-2+/t19-,21-,22+/m0/s1.
What are the key properties of [(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate?
[(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate has a molecular weight of 429.35 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-3-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]cyclopentyl] 4-bromobenzoate is sourced from PubChem (CID 101018264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).