3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid

C31H47NO5 — CID 142176137

IUPAC3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid
SMILESC=C/C(C(=O)NCc1c(C)c(CC(OC(C)C)C(=O)O)cc(C)c1CCC)=C(C)\C=C(/CC)OCCC
InChIInChI=1S/C31H47NO5/c1-10-14-27-21(7)16-24(18-29(31(34)35)37-20(5)6)23(9)28(27)19-32-30(33)26(13-4)22(8)17-25(12-3)36-15-11-2/h13,16-17,20,29H,4,10-12,14-15,18-19H2,1-3,5-9H3,(H,32,33)(H,34,35)/b25-17+,26-22+
InChIKeyZQSPILUIHIZKFJ-DLQZOSDBSA-N
MW513.72 g/mol
LogP6.52
Rot. Bonds16

About 3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid

3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 142176137) has the molecular formula C31H47NO5 and a molecular weight of 513.72 g/mol. Its IUPAC name is 3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid
PubChem CID142176137
Molecular FormulaC31H47NO5
Molecular Weight513.72 g/mol
Exact Mass513.35
IUPAC Name3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid
SMILESC=C/C(C(=O)NCc1c(C)c(CC(OC(C)C)C(=O)O)cc(C)c1CCC)=C(C)\C=C(/CC)OCCC
InChIInChI=1S/C31H47NO5/c1-10-14-27-21(7)16-24(18-29(31(34)35)37-20(5)6)23(9)28(27)19-32-30(33)26(13-4)22(8)17-25(12-3)36-15-11-2/h13,16-17,20,29H,4,10-12,14-15,18-19H2,1-3,5-9H3,(H,32,33)(H,34,35)/b25-17+,26-22+
InChIKeyZQSPILUIHIZKFJ-DLQZOSDBSA-N
XLogP6.52
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid (CID 142176137) is 3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid is C=C/C(C(=O)NCc1c(C)c(CC(OC(C)C)C(=O)O)cc(C)c1CCC)=C(C)\C=C(/CC)OCCC.
What is the InChIKey of 3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is ZQSPILUIHIZKFJ-DLQZOSDBSA-N. The full InChI is InChI=1S/C31H47NO5/c1-10-14-27-21(7)16-24(18-29(31(34)35)37-20(5)6)23(9)28(27)19-32-30(33)26(13-4)22(8)17-25(12-3)36-15-11-2/h13,16-17,20,29H,4,10-12,14-15,18-19H2,1-3,5-9H3,(H,32,33)(H,34,35)/b25-17+,26-22+.
What are the key properties of 3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 513.72 g/mol, XLogP of 6.52, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 142176137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).