2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one

C23H21IO4 — CID 67405069

IUPAC2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one
SMILESCOc1cccc(C=Cc2oc3ccccc3c(=O)c2I)c1OC1CCCC1
InChIInChI=1S/C23H21IO4/c1-26-20-12-6-7-15(23(20)27-16-8-2-3-9-16)13-14-19-21(24)22(25)17-10-4-5-11-18(17)28-19/h4-7,10-14,16H,2-3,8-9H2,1H3
InChIKeyDCMYYJDWZOTBCL-UHFFFAOYSA-N
MW488.32 g/mol
LogP5.90
Rot. Bonds5

About 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one

2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one (PubChem CID 67405069) has the molecular formula C23H21IO4 and a molecular weight of 488.32 g/mol. Its IUPAC name is 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one.

Molecular Properties

Compound Name2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one
PubChem CID67405069
Molecular FormulaC23H21IO4
Molecular Weight488.32 g/mol
Exact Mass488.05
IUPAC Name2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one
SMILESCOc1cccc(C=Cc2oc3ccccc3c(=O)c2I)c1OC1CCCC1
InChIInChI=1S/C23H21IO4/c1-26-20-12-6-7-15(23(20)27-16-8-2-3-9-16)13-14-19-21(24)22(25)17-10-4-5-11-18(17)28-19/h4-7,10-14,16H,2-3,8-9H2,1H3
InChIKeyDCMYYJDWZOTBCL-UHFFFAOYSA-N
XLogP5.90
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.32
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one
CID 91534261
2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one;ethane
CID 143993570
4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile
CID 67403591
(E)-3-(2-cyclobutyloxy-3-methoxyphenyl)prop-2-en-1-amine
CID 117338371
3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one
CID 67547244
(NE)-N-[(2-cyclopentyloxy-3-methoxyphenyl)methylidene]hydroxylamine
CID 87204181
3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enoyl azide
CID 91053667
1-bromo-2-cyclobutyloxy-3-methoxybenzene
CID 84709057
4-[2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
CID 46204896
2-cyclopentyloxy-1-ethyl-3-methoxybenzene
CID 90711986
4-[2-[(E)-2-[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4-oxochromen-3-yl]benzonitrile
CID 46205221
(2-cyclopentyloxy-3-methoxyphenyl)methanamine
CID 43471488

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one?
The IUPAC name of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one (CID 67405069) is 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one.
What is the SMILES notation for 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one?
The canonical SMILES for 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one is COc1cccc(C=Cc2oc3ccccc3c(=O)c2I)c1OC1CCCC1.
What is the InChIKey of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one?
The InChIKey is DCMYYJDWZOTBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21IO4/c1-26-20-12-6-7-15(23(20)27-16-8-2-3-9-16)13-14-19-21(24)22(25)17-10-4-5-11-18(17)28-19/h4-7,10-14,16H,2-3,8-9H2,1H3.
What are the key properties of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one?
2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one has a molecular weight of 488.32 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-iodochromen-4-one is sourced from PubChem (CID 67405069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).