(2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol

C14H19BrO3 — CID 18652115

IUPAC(2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol
SMILESC=CC[C@H](CO)[C@H](O)COCc1ccc(Br)cc1
InChIInChI=1S/C14H19BrO3/c1-2-3-12(8-16)14(17)10-18-9-11-4-6-13(15)7-5-11/h2,4-7,12,14,16-17H,1,3,8-10H2/t12-,14-/m1/s1
InChIKeyFTTRACSKCTUNIB-TZMCWYRMSA-N
MW315.21 g/mol
LogP2.51
Rot. Bonds8

About (2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol

(2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol (PubChem CID 18652115) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is (2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol.

Molecular Properties

Compound Name(2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol
PubChem CID18652115
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name(2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol
SMILESC=CC[C@H](CO)[C@H](O)COCc1ccc(Br)cc1
InChIInChI=1S/C14H19BrO3/c1-2-3-12(8-16)14(17)10-18-9-11-4-6-13(15)7-5-11/h2,4-7,12,14,16-17H,1,3,8-10H2/t12-,14-/m1/s1
InChIKeyFTTRACSKCTUNIB-TZMCWYRMSA-N
XLogP2.51
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol
CID 13355189
[(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate
CID 18652116
3-prop-2-enylbutane-1,2,4-triol
CID 13198343
(2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol
CID 13112316
(2R,3S)-2-(2-methylpropyl)-4-phenylmethoxybutane-1,3-diol
CID 102572212
(2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol
CID 11078744
2-amino-3-[(4-bromophenyl)methoxy]propanamide
CID 82827712
2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol
CID 122228540
(E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol
CID 10083994
1-[(4-bromophenyl)methoxy]-3-(propylamino)propan-2-ol
CID 82828085
[(2S)-2-[(1R)-1-acetyloxy-2-[(4-bromophenyl)methoxy]ethyl]but-3-enyl] acetate
CID 10500287
2-prop-2-enylpropane-1,1,3-triol
CID 87898670

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol?
The IUPAC name of (2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol (CID 18652115) is (2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol.
What is the SMILES notation for (2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol?
The canonical SMILES for (2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol is C=CC[C@H](CO)[C@H](O)COCc1ccc(Br)cc1.
What is the InChIKey of (2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol?
The InChIKey is FTTRACSKCTUNIB-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-2-3-12(8-16)14(17)10-18-9-11-4-6-13(15)7-5-11/h2,4-7,12,14,16-17H,1,3,8-10H2/t12-,14-/m1/s1.
What are the key properties of (2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol?
(2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol has a molecular weight of 315.21 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol is sourced from PubChem (CID 18652115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).