(Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol

C25H20BrNO3 — CID 134960961

IUPAC(Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol
SMILESO=[N+]([O-])c1ccc([C@H](O)[C@@H](/C=C\CC#Cc2ccccc2)c2ccccc2Br)cc1
InChIInChI=1S/C25H20BrNO3/c26-24-14-8-7-12-22(24)23(13-6-2-5-11-19-9-3-1-4-10-19)25(28)20-15-17-21(18-16-20)27(29)30/h1,3-4,6-10,12-18,23,25,28H,2H2/b13-6-/t23-,25-/m0/s1
InChIKeyJRXYAQXBVOZWAC-PXGWGNCLSA-N
MW462.34 g/mol
LogP6.17
Rot. Bonds6

About (Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol

(Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol (PubChem CID 134960961) has the molecular formula C25H20BrNO3 and a molecular weight of 462.34 g/mol. Its IUPAC name is (Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol.

Molecular Properties

Compound Name(Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol
PubChem CID134960961
Molecular FormulaC25H20BrNO3
Molecular Weight462.34 g/mol
Exact Mass461.06
IUPAC Name(Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol
SMILESO=[N+]([O-])c1ccc([C@H](O)[C@@H](/C=C\CC#Cc2ccccc2)c2ccccc2Br)cc1
InChIInChI=1S/C25H20BrNO3/c26-24-14-8-7-12-22(24)23(13-6-2-5-11-19-9-3-1-4-10-19)25(28)20-15-17-21(18-16-20)27(29)30/h1,3-4,6-10,12-18,23,25,28H,2H2/b13-6-/t23-,25-/m0/s1
InChIKeyJRXYAQXBVOZWAC-PXGWGNCLSA-N
XLogP6.17
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(2-bromophenyl)-1-(4-nitrophenyl)-5-phenylpent-3-en-1-ol
CID 132522837
(Z)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-5-phenylpent-3-en-1-ol
CID 132522833
(Z)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenylpent-3-en-1-ol
CID 132522832
5-(4-nitrophenyl)pent-4-yn-2-ol
CID 10910665
1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol
CID 12014341
1-(2-bromophenyl)-3-phenylprop-2-yn-1-ol
CID 11957893
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol
CID 150861933
(1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol
CID 135038738
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766
4-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51325780
4-(4-nitrophenyl)but-3-ynoic acid
CID 91875083

Frequently Asked Questions

What is the IUPAC name of (Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol?
The IUPAC name of (Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol (CID 134960961) is (Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol.
What is the SMILES notation for (Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol?
The canonical SMILES for (Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol is O=[N+]([O-])c1ccc([C@H](O)[C@@H](/C=C\CC#Cc2ccccc2)c2ccccc2Br)cc1.
What is the InChIKey of (Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol?
The InChIKey is JRXYAQXBVOZWAC-PXGWGNCLSA-N. The full InChI is InChI=1S/C25H20BrNO3/c26-24-14-8-7-12-22(24)23(13-6-2-5-11-19-9-3-1-4-10-19)25(28)20-15-17-21(18-16-20)27(29)30/h1,3-4,6-10,12-18,23,25,28H,2H2/b13-6-/t23-,25-/m0/s1.
What are the key properties of (Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol?
(Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol has a molecular weight of 462.34 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1R,2S)-2-(2-bromophenyl)-1-(4-nitrophenyl)-7-phenylhept-3-en-6-yn-1-ol is sourced from PubChem (CID 134960961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).