2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone

C18H23IO2 — CID 71476215

IUPAC2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone
SMILESCCCCCOc1ccc(C(=O)C(I)=C2CCCC2)cc1
InChIInChI=1S/C18H23IO2/c1-2-3-6-13-21-16-11-9-15(10-12-16)18(20)17(19)14-7-4-5-8-14/h9-12H,2-8,13H2,1H3
InChIKeyGVIOOQSVWXPLAZ-UHFFFAOYSA-N
MW398.28 g/mol
LogP5.70
Rot. Bonds7

About 2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone

2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone (PubChem CID 71476215) has the molecular formula C18H23IO2 and a molecular weight of 398.28 g/mol. Its IUPAC name is 2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone.

Molecular Properties

Compound Name2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone
PubChem CID71476215
Molecular FormulaC18H23IO2
Molecular Weight398.28 g/mol
Exact Mass398.07
IUPAC Name2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone
SMILESCCCCCOc1ccc(C(=O)C(I)=C2CCCC2)cc1
InChIInChI=1S/C18H23IO2/c1-2-3-6-13-21-16-11-9-15(10-12-16)18(20)17(19)14-7-4-5-8-14/h9-12H,2-8,13H2,1H3
InChIKeyGVIOOQSVWXPLAZ-UHFFFAOYSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.28
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-octoxybenzenecarbothioic S-acid
CID 54199647
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
ethane;4-octoxybenzoic acid
CID 144740890
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
1,4-dipentoxybenzene
CID 18314717
N-(cyclohexylideneamino)-4-hexoxybenzamide
CID 4930590
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone?
The IUPAC name of 2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone (CID 71476215) is 2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone.
What is the SMILES notation for 2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone?
The canonical SMILES for 2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone is CCCCCOc1ccc(C(=O)C(I)=C2CCCC2)cc1.
What is the InChIKey of 2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone?
The InChIKey is GVIOOQSVWXPLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23IO2/c1-2-3-6-13-21-16-11-9-15(10-12-16)18(20)17(19)14-7-4-5-8-14/h9-12H,2-8,13H2,1H3.
What are the key properties of 2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone?
2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone has a molecular weight of 398.28 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone is sourced from PubChem (CID 71476215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).