4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde

C25H34ClF3N2O4 — CID 142549791

IUPAC4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde
SMILESC=C(Cl)/C=C(\C(=C)OC)[C@H](C)Nc1ccc(C=O)cc1C(F)(F)F.CNCC1CC(C=O)C1.CO
InChIInChI=1S/C17H17ClF3NO2.C7H13NO.CH4O/c1-10(18)7-14(12(3)24-4)11(2)22-16-6-5-13(9-23)8-15(16)17(19,20)21;1-8-4-6-2-7(3-6)5-9;1-2/h5-9,11,22H,1,3H2,2,4H3;5-8H,2-4H2,1H3;2H,1H3/b14-7-;;/t11-;;/m0../s1
InChIKeyYLNSHCJFNKTMSB-UNXQZZGFSA-N
MW519.00 g/mol
LogP5.20
Rot. Bonds10

About 4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde

4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde (PubChem CID 142549791) has the molecular formula C25H34ClF3N2O4 and a molecular weight of 519.00 g/mol. Its IUPAC name is 4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde
PubChem CID142549791
Molecular FormulaC25H34ClF3N2O4
Molecular Weight519.00 g/mol
Exact Mass518.22
IUPAC Name4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde
SMILESC=C(Cl)/C=C(\C(=C)OC)[C@H](C)Nc1ccc(C=O)cc1C(F)(F)F.CNCC1CC(C=O)C1.CO
InChIInChI=1S/C17H17ClF3NO2.C7H13NO.CH4O/c1-10(18)7-14(12(3)24-4)11(2)22-16-6-5-13(9-23)8-15(16)17(19,20)21;1-8-4-6-2-7(3-6)5-9;1-2/h5-9,11,22H,1,3H2,2,4H3;5-8H,2-4H2,1H3;2H,1H3/b14-7-;;/t11-;;/m0../s1
InChIKeyYLNSHCJFNKTMSB-UNXQZZGFSA-N
XLogP5.20
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde?
The IUPAC name of 4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde (CID 142549791) is 4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde.
What is the SMILES notation for 4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde?
The canonical SMILES for 4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde is C=C(Cl)/C=C(\C(=C)OC)[C@H](C)Nc1ccc(C=O)cc1C(F)(F)F.CNCC1CC(C=O)C1.CO.
What is the InChIKey of 4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde?
The InChIKey is YLNSHCJFNKTMSB-UNXQZZGFSA-N. The full InChI is InChI=1S/C17H17ClF3NO2.C7H13NO.CH4O/c1-10(18)7-14(12(3)24-4)11(2)22-16-6-5-13(9-23)8-15(16)17(19,20)21;1-8-4-6-2-7(3-6)5-9;1-2/h5-9,11,22H,1,3H2,2,4H3;5-8H,2-4H2,1H3;2H,1H3/b14-7-;;/t11-;;/m0../s1.
What are the key properties of 4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde?
4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde has a molecular weight of 519.00 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3Z)-5-chloro-3-(1-methoxyethenyl)hexa-3,5-dien-2-yl]amino]-3-(trifluoromethyl)benzaldehyde;methanol;3-(methylaminomethyl)cyclobutane-1-carbaldehyde is sourced from PubChem (CID 142549791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).