(5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide

C28H40BrNO2 — CID 44563711

IUPAC(5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide
SMILESC[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1ccccc1Br
InChIInChI=1S/C28H40BrNO2/c1-25(24-31)30-28(32)23-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20-26-21-18-19-22-27(26)29/h2,4-5,7-8,10-11,13,18-19,21-22,25,31H,3,6,9,12,14-17,20,23-24H2,1H3,(H,30,32)/b4-2-,7-5-,10-8-,13-11-/t25-/m1/s1
InChIKeyLYLGWTSICZBWHJ-OGKKXEKVSA-N
MW502.54 g/mol
LogP7.22
Rot. Bonds17

About (5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide

(5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide (PubChem CID 44563711) has the molecular formula C28H40BrNO2 and a molecular weight of 502.54 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide
PubChem CID44563711
Molecular FormulaC28H40BrNO2
Molecular Weight502.54 g/mol
Exact Mass501.22
IUPAC Name(5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide
SMILESC[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1ccccc1Br
InChIInChI=1S/C28H40BrNO2/c1-25(24-31)30-28(32)23-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20-26-21-18-19-22-27(26)29/h2,4-5,7-8,10-11,13,18-19,21-22,25,31H,3,6,9,12,14-17,20,23-24H2,1H3,(H,30,32)/b4-2-,7-5-,10-8-,13-11-/t25-/m1/s1
InChIKeyLYLGWTSICZBWHJ-OGKKXEKVSA-N
XLogP7.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide?
The IUPAC name of (5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide (CID 44563711) is (5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide.
What is the SMILES notation for (5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide?
The canonical SMILES for (5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide is C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1ccccc1Br.
What is the InChIKey of (5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide?
The InChIKey is LYLGWTSICZBWHJ-OGKKXEKVSA-N. The full InChI is InChI=1S/C28H40BrNO2/c1-25(24-31)30-28(32)23-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20-26-21-18-19-22-27(26)29/h2,4-5,7-8,10-11,13,18-19,21-22,25,31H,3,6,9,12,14-17,20,23-24H2,1H3,(H,30,32)/b4-2-,7-5-,10-8-,13-11-/t25-/m1/s1.
What are the key properties of (5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide?
(5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide has a molecular weight of 502.54 g/mol, XLogP of 7.22, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z)-19-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide is sourced from PubChem (CID 44563711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).