methyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate

C23H28O3 — CID 176574433

IUPACmethyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate
SMILESC=CC(c1ccc(C(=O)OC)cc1)C(CC)C(C)c1ccc(OC)cc1
InChIInChI=1S/C23H28O3/c1-6-21(16(3)17-12-14-20(25-4)15-13-17)22(7-2)18-8-10-19(11-9-18)23(24)26-5/h7-16,21-22H,2,6H2,1,3-5H3
InChIKeyKMDPCNMHMRLAMX-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.58
Rot. Bonds8

About methyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate

methyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate (PubChem CID 176574433) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate
PubChem CID176574433
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Namemethyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate
SMILESC=CC(c1ccc(C(=O)OC)cc1)C(CC)C(C)c1ccc(OC)cc1
InChIInChI=1S/C23H28O3/c1-6-21(16(3)17-12-14-20(25-4)15-13-17)22(7-2)18-8-10-19(11-9-18)23(24)26-5/h7-16,21-22H,2,6H2,1,3-5H3
InChIKeyKMDPCNMHMRLAMX-UHFFFAOYSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3S)-pent-1-en-3-yl]benzoate
CID 11344737
formic acid;methyl 4-methoxybenzoate
CID 159779883
1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene
CID 124824625
methyl 4-[(3R)-hex-5-en-3-yl]benzoate
CID 129405819
1-methoxy-4-(3-methylpentan-2-yl)benzene
CID 138976766
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
CID 132514950
3-(4-methoxyphenyl)-N,2-dimethylbutan-1-amine
CID 81016213
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
(2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione
CID 122378401
anisole;methyl 4-methoxybenzoate
CID 158093995

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate?
The IUPAC name of methyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate (CID 176574433) is methyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate.
What is the SMILES notation for methyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate?
The canonical SMILES for methyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate is C=CC(c1ccc(C(=O)OC)cc1)C(CC)C(C)c1ccc(OC)cc1.
What is the InChIKey of methyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate?
The InChIKey is KMDPCNMHMRLAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-6-21(16(3)17-12-14-20(25-4)15-13-17)22(7-2)18-8-10-19(11-9-18)23(24)26-5/h7-16,21-22H,2,6H2,1,3-5H3.
What are the key properties of methyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate?
methyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate has a molecular weight of 352.47 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate is sourced from PubChem (CID 176574433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).