3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal

C29H36ClF2N3O2 — CID 138483382

IUPAC3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal
SMILESC=C/C(=C\C=C\c1nc(C)nc(-c2cc(CC(CC=O)C(F)(F)CC)ccc2Cl)n1)OCC(C)(C)CC
InChIInChI=1S/C29H36ClF2N3O2/c1-7-23(37-19-28(5,6)8-2)11-10-12-26-33-20(4)34-27(35-26)24-18-21(13-14-25(24)30)17-22(15-16-36)29(31,32)9-3/h7,10-14,16,18,22H,1,8-9,15,17,19H2,2-6H3/b12-10+,23-11+
InChIKeyYSEPZEWSNOZROM-BNFPQAKFSA-N
MW532.08 g/mol
LogP7.83
Rot. Bonds14

About 3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal

3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal (PubChem CID 138483382) has the molecular formula C29H36ClF2N3O2 and a molecular weight of 532.08 g/mol. Its IUPAC name is 3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal.

Molecular Properties

Compound Name3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal
PubChem CID138483382
Molecular FormulaC29H36ClF2N3O2
Molecular Weight532.08 g/mol
Exact Mass531.25
IUPAC Name3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal
SMILESC=C/C(=C\C=C\c1nc(C)nc(-c2cc(CC(CC=O)C(F)(F)CC)ccc2Cl)n1)OCC(C)(C)CC
InChIInChI=1S/C29H36ClF2N3O2/c1-7-23(37-19-28(5,6)8-2)11-10-12-26-33-20(4)34-27(35-26)24-18-21(13-14-25(24)30)17-22(15-16-36)29(31,32)9-3/h7,10-14,16,18,22H,1,8-9,15,17,19H2,2-6H3/b12-10+,23-11+
InChIKeyYSEPZEWSNOZROM-BNFPQAKFSA-N
XLogP7.83
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.08
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal?
The IUPAC name of 3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal (CID 138483382) is 3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal.
What is the SMILES notation for 3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal?
The canonical SMILES for 3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal is C=C/C(=C\C=C\c1nc(C)nc(-c2cc(CC(CC=O)C(F)(F)CC)ccc2Cl)n1)OCC(C)(C)CC.
What is the InChIKey of 3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal?
The InChIKey is YSEPZEWSNOZROM-BNFPQAKFSA-N. The full InChI is InChI=1S/C29H36ClF2N3O2/c1-7-23(37-19-28(5,6)8-2)11-10-12-26-33-20(4)34-27(35-26)24-18-21(13-14-25(24)30)17-22(15-16-36)29(31,32)9-3/h7,10-14,16,18,22H,1,8-9,15,17,19H2,2-6H3/b12-10+,23-11+.
What are the key properties of 3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal?
3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal has a molecular weight of 532.08 g/mol, XLogP of 7.83, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-[4-[(1E,3E)-4-(2,2-dimethylbutoxy)hexa-1,3,5-trienyl]-6-methyl-1,3,5-triazin-2-yl]phenyl]methyl]-4,4-difluorohexanal is sourced from PubChem (CID 138483382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).