(E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol

C19H20BrNO3 — CID 102159950

IUPAC(E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol
SMILESC/C(=C\[C@@H](CO)[C@H](C[N+](=O)[O-])c1ccccc1Br)c1ccccc1
InChIInChI=1S/C19H20BrNO3/c1-14(15-7-3-2-4-8-15)11-16(13-22)18(12-21(23)24)17-9-5-6-10-19(17)20/h2-11,16,18,22H,12-13H2,1H3/b14-11+/t16-,18-/m0/s1
InChIKeyMOTPXZXQECSRDO-SPRNKHAWSA-N
MW390.28 g/mol
LogP4.52
Rot. Bonds7

About (E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol

(E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol (PubChem CID 102159950) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is (E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol.

Molecular Properties

Compound Name(E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol
PubChem CID102159950
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name(E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol
SMILESC/C(=C\[C@@H](CO)[C@H](C[N+](=O)[O-])c1ccccc1Br)c1ccccc1
InChIInChI=1S/C19H20BrNO3/c1-14(15-7-3-2-4-8-15)11-16(13-22)18(12-21(23)24)17-9-5-6-10-19(17)20/h2-11,16,18,22H,12-13H2,1H3/b14-11+/t16-,18-/m0/s1
InChIKeyMOTPXZXQECSRDO-SPRNKHAWSA-N
XLogP4.52
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
CID 85435961
methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate
CID 11023882
1-bromo-2-[bromo(nitro)methyl]benzene
CID 57117136
3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal
CID 75237476
(1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol
CID 150861933
4-phenylpent-3-ene-1,2-diol
CID 67185961
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole
CID 102222358
2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 122399199
2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592577
2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592666

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol?
The IUPAC name of (E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol (CID 102159950) is (E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol.
What is the SMILES notation for (E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol?
The canonical SMILES for (E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol is C/C(=C\[C@@H](CO)[C@H](C[N+](=O)[O-])c1ccccc1Br)c1ccccc1.
What is the InChIKey of (E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol?
The InChIKey is MOTPXZXQECSRDO-SPRNKHAWSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-14(15-7-3-2-4-8-15)11-16(13-22)18(12-21(23)24)17-9-5-6-10-19(17)20/h2-11,16,18,22H,12-13H2,1H3/b14-11+/t16-,18-/m0/s1.
What are the key properties of (E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol?
(E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol has a molecular weight of 390.28 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol is sourced from PubChem (CID 102159950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).