1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate

C26H32O4 — CID 143627491

IUPAC1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate
SMILESC=CCC(OC(=O)c1ccc(C)c(C)c1CC(=O)CC(CC)OC)c1ccccc1
InChIInChI=1S/C26H32O4/c1-6-11-25(20-12-9-8-10-13-20)30-26(28)23-15-14-18(3)19(4)24(23)17-21(27)16-22(7-2)29-5/h6,8-10,12-15,22,25H,1,7,11,16-17H2,2-5H3
InChIKeyZLSZHHWCHNXJRF-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.70
Rot. Bonds11

About 1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate

1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate (PubChem CID 143627491) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate.

Molecular Properties

Compound Name1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate
PubChem CID143627491
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate
SMILESC=CCC(OC(=O)c1ccc(C)c(C)c1CC(=O)CC(CC)OC)c1ccccc1
InChIInChI=1S/C26H32O4/c1-6-11-25(20-12-9-8-10-13-20)30-26(28)23-15-14-18(3)19(4)24(23)17-21(27)16-22(7-2)29-5/h6,8-10,12-15,22,25H,1,7,11,16-17H2,2-5H3
InChIKeyZLSZHHWCHNXJRF-UHFFFAOYSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
[(1S)-1-phenylbut-3-enyl] 7-methoxy-4-[7-methoxy-5-(1-phenylbut-3-enoxycarbonyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate
CID 67814924
1-phenylbut-3-enyl carbamate
CID 126509930
(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
CID 18458468
3-methoxypentanoic acid;styrene
CID 174406567
1-phenylpropyl 2-hydroxybenzoate
CID 101286985
methyl 2-(1-phenylbut-3-enoxy)acetate
CID 11775632
ethyl 3-phenylhex-5-enoate
CID 11481375
tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
CID 153322747
1-phenylpropyl prop-2-enoate;sulfuric acid
CID 174783209
methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate
CID 10854653
tert-butyl N-(1-phenylbut-3-enoxy)carbamate
CID 11173083

Frequently Asked Questions

What is the IUPAC name of 1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate?
The IUPAC name of 1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate (CID 143627491) is 1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate.
What is the SMILES notation for 1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate?
The canonical SMILES for 1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate is C=CCC(OC(=O)c1ccc(C)c(C)c1CC(=O)CC(CC)OC)c1ccccc1.
What is the InChIKey of 1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate?
The InChIKey is ZLSZHHWCHNXJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-6-11-25(20-12-9-8-10-13-20)30-26(28)23-15-14-18(3)19(4)24(23)17-21(27)16-22(7-2)29-5/h6,8-10,12-15,22,25H,1,7,11,16-17H2,2-5H3.
What are the key properties of 1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate?
1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate has a molecular weight of 408.54 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbut-3-enyl 2-(4-methoxy-2-oxohexyl)-3,4-dimethylbenzoate is sourced from PubChem (CID 143627491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).