[4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate

C21H23IO2 — CID 135304570

IUPAC[4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate
SMILESCC(C)=CCc1cc(I)ccc1OC(=O)CCCc1ccccc1
InChIInChI=1S/C21H23IO2/c1-16(2)11-12-18-15-19(22)13-14-20(18)24-21(23)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11,13-15H,6,9-10,12H2,1-2H3
InChIKeyNVUDNKDPNLAIPI-UHFFFAOYSA-N
MW434.32 g/mol
LogP5.73
Rot. Bonds7

About [4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate

[4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate (PubChem CID 135304570) has the molecular formula C21H23IO2 and a molecular weight of 434.32 g/mol. Its IUPAC name is [4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate
PubChem CID135304570
Molecular FormulaC21H23IO2
Molecular Weight434.32 g/mol
Exact Mass434.07
IUPAC Name[4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate
SMILESCC(C)=CCc1cc(I)ccc1OC(=O)CCCc1ccccc1
InChIInChI=1S/C21H23IO2/c1-16(2)11-12-18-15-19(22)13-14-20(18)24-21(23)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11,13-15H,6,9-10,12H2,1-2H3
InChIKeyNVUDNKDPNLAIPI-UHFFFAOYSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.32
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate
CID 135304584
formic acid;phenyl 4-phenylbutanoate
CID 70492478
2,4-dimethylpentan-3-yl 4-phenylbutanoate
CID 146366962
[2-amino-3-(4-phenylbutanoyloxy)propyl] 4-phenylbutanoate
CID 71612733
(4-iodo-2-nonanoyloxyphenyl) nonanoate
CID 140675688
5-phenylpentan-2-one
CID 16701
phenyl 5-phenylpentanoate
CID 10944973
(4-hydroxyphenyl) 4-phenylbutanoate
CID 66680445
(E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 142412515
(5-butyl-2-methoxyphenyl) 3-phenylpropanoate
CID 69351156
trimethylsilyl 4-phenylbutanoate
CID 523833
acetyl 5-phenylpentanoate
CID 173141097

Frequently Asked Questions

What is the IUPAC name of [4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate?
The IUPAC name of [4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate (CID 135304570) is [4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate.
What is the SMILES notation for [4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate?
The canonical SMILES for [4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate is CC(C)=CCc1cc(I)ccc1OC(=O)CCCc1ccccc1.
What is the InChIKey of [4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate?
The InChIKey is NVUDNKDPNLAIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IO2/c1-16(2)11-12-18-15-19(22)13-14-20(18)24-21(23)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11,13-15H,6,9-10,12H2,1-2H3.
What are the key properties of [4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate?
[4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate has a molecular weight of 434.32 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate is sourced from PubChem (CID 135304570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).