(pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate

C20H22INO4 — CID 20513702

IUPAC(pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate
SMILESCCC(CC)=NOC(=O)C(C)Oc1ccc(Oc2ccc(I)cc2)cc1
InChIInChI=1S/C20H22INO4/c1-4-16(5-2)22-26-20(23)14(3)24-17-10-12-19(13-11-17)25-18-8-6-15(21)7-9-18/h6-14H,4-5H2,1-3H3
InChIKeyYPDIXSPDHASLQC-UHFFFAOYSA-N
MW467.30 g/mol
LogP5.57
Rot. Bonds8

About (pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate

(pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate (PubChem CID 20513702) has the molecular formula C20H22INO4 and a molecular weight of 467.30 g/mol. Its IUPAC name is (pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate.

Molecular Properties

Compound Name(pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate
PubChem CID20513702
Molecular FormulaC20H22INO4
Molecular Weight467.30 g/mol
Exact Mass467.06
IUPAC Name(pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate
SMILESCCC(CC)=NOC(=O)C(C)Oc1ccc(Oc2ccc(I)cc2)cc1
InChIInChI=1S/C20H22INO4/c1-4-16(5-2)22-26-20(23)14(3)24-17-10-12-19(13-11-17)25-18-8-6-15(21)7-9-18/h6-14H,4-5H2,1-3H3
InChIKeyYPDIXSPDHASLQC-UHFFFAOYSA-N
XLogP5.57
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.30
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-iodophenoxy)propanoate
CID 17024636
3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate
CID 13325166
tert-butyl 2-(4-iodophenoxy)propanoate
CID 66338461
2-[4-(4-iodophenyl)phenoxy]propanoic acid
CID 16773911
N-butyl-2-(4-iodophenoxy)propanamide
CID 60718400
ethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol
CID 158675061
(cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
CID 13334447
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
1-iodo-4-[4-[4-(4-iodophenoxy)phenoxy]phenoxy]benzene
CID 22494530
[(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate
CID 6343633

Frequently Asked Questions

What is the IUPAC name of (pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate?
The IUPAC name of (pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate (CID 20513702) is (pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate.
What is the SMILES notation for (pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate?
The canonical SMILES for (pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate is CCC(CC)=NOC(=O)C(C)Oc1ccc(Oc2ccc(I)cc2)cc1.
What is the InChIKey of (pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate?
The InChIKey is YPDIXSPDHASLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22INO4/c1-4-16(5-2)22-26-20(23)14(3)24-17-10-12-19(13-11-17)25-18-8-6-15(21)7-9-18/h6-14H,4-5H2,1-3H3.
What are the key properties of (pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate?
(pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate has a molecular weight of 467.30 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate is sourced from PubChem (CID 20513702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).