(5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one

C20H20Br2O2 — CID 164671201

IUPAC(5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one
SMILESC=C[C@H](CCCC(=O)c1ccc(Br)cc1)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C20H20Br2O2/c1-2-14(20(24)16-8-12-18(22)13-9-16)4-3-5-19(23)15-6-10-17(21)11-7-15/h2,6-14,20,24H,1,3-5H2/t14-,20+/m1/s1
InChIKeyPWYNDNFQTWQBEV-VLIAUNLRSA-N
MW452.19 g/mol
LogP6.10
Rot. Bonds8

About (5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one

(5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one (PubChem CID 164671201) has the molecular formula C20H20Br2O2 and a molecular weight of 452.19 g/mol. Its IUPAC name is (5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one.

Molecular Properties

Compound Name(5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one
PubChem CID164671201
Molecular FormulaC20H20Br2O2
Molecular Weight452.19 g/mol
Exact Mass449.98
IUPAC Name(5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one
SMILESC=C[C@H](CCCC(=O)c1ccc(Br)cc1)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C20H20Br2O2/c1-2-14(20(24)16-8-12-18(22)13-9-16)4-3-5-19(23)15-6-10-17(21)11-7-15/h2,6-14,20,24H,1,3-5H2/t14-,20+/m1/s1
InChIKeyPWYNDNFQTWQBEV-VLIAUNLRSA-N
XLogP6.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.19
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one?
The IUPAC name of (5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one (CID 164671201) is (5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one.
What is the SMILES notation for (5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one?
The canonical SMILES for (5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one is C=C[C@H](CCCC(=O)c1ccc(Br)cc1)[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of (5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one?
The InChIKey is PWYNDNFQTWQBEV-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H20Br2O2/c1-2-14(20(24)16-8-12-18(22)13-9-16)4-3-5-19(23)15-6-10-17(21)11-7-15/h2,6-14,20,24H,1,3-5H2/t14-,20+/m1/s1.
What are the key properties of (5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one?
(5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one has a molecular weight of 452.19 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(4-bromophenyl)-5-[(S)-(4-bromophenyl)-hydroxymethyl]hept-6-en-1-one is sourced from PubChem (CID 164671201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).