3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate

C26H31NO3 — CID 91455714

IUPAC3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate
SMILESCC(C)=CCCC(C)CCOC(=O)C=Cc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H31NO3/c1-20(2)9-7-10-21(3)17-18-30-25(28)16-15-22-11-8-14-24(19-22)27-26(29)23-12-5-4-6-13-23/h4-6,8-9,11-16,19,21H,7,10,17-18H2,1-3H3,(H,27,29)
InChIKeyMAURCBQICVBQMB-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.27
Rot. Bonds10

About 3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate

3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate (PubChem CID 91455714) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate
PubChem CID91455714
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate
SMILESCC(C)=CCCC(C)CCOC(=O)C=Cc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H31NO3/c1-20(2)9-7-10-21(3)17-18-30-25(28)16-15-22-11-8-14-24(19-22)27-26(29)23-12-5-4-6-13-23/h4-6,8-9,11-16,19,21H,7,10,17-18H2,1-3H3,(H,27,29)
InChIKeyMAURCBQICVBQMB-UHFFFAOYSA-N
XLogP6.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
CID 86310523
[(3S)-3,7-dimethyloct-6-enyl] (Z)-3-phenylprop-2-enoate
CID 97304810
(E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid
CID 11308293
N-[3-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 2832490
3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 68597070
3,7-dimethyloctyl (E)-3-phenylprop-2-enoate
CID 12944529
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
CID 27902085
2-methylpropyl 3-benzamidobenzoate
CID 691358
3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid
CID 175955108
(E)-3-[3-[(2-amino-4-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339756
ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
CID 70109243

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate (CID 91455714) is 3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate is CC(C)=CCCC(C)CCOC(=O)C=Cc1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of 3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate?
The InChIKey is MAURCBQICVBQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-20(2)9-7-10-21(3)17-18-30-25(28)16-15-22-11-8-14-24(19-22)27-26(29)23-12-5-4-6-13-23/h4-6,8-9,11-16,19,21H,7,10,17-18H2,1-3H3,(H,27,29).
What are the key properties of 3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate?
3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate has a molecular weight of 405.54 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate is sourced from PubChem (CID 91455714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).