1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene

C22H23IO2 — CID 102261142

IUPAC1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene
SMILESC=C(C)[C@@H]1C(c2ccccc2)=C(I)C[C@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C22H23IO2/c1-15(2)21-20(25-14-16-9-11-18(24-3)12-10-16)13-19(23)22(21)17-7-5-4-6-8-17/h4-12,20-21H,1,13-14H2,2-3H3/t20-,21+/m1/s1
InChIKeyBUTGKUGYHCGAEO-RTWAWAEBSA-N
MW446.33 g/mol
LogP6.02
Rot. Bonds6

About 1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene

1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene (PubChem CID 102261142) has the molecular formula C22H23IO2 and a molecular weight of 446.33 g/mol. Its IUPAC name is 1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene
PubChem CID102261142
Molecular FormulaC22H23IO2
Molecular Weight446.33 g/mol
Exact Mass446.07
IUPAC Name1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene
SMILESC=C(C)[C@@H]1C(c2ccccc2)=C(I)C[C@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C22H23IO2/c1-15(2)21-20(25-14-16-9-11-18(24-3)12-10-16)13-19(23)22(21)17-7-5-4-6-8-17/h4-12,20-21H,1,13-14H2,2-3H3/t20-,21+/m1/s1
InChIKeyBUTGKUGYHCGAEO-RTWAWAEBSA-N
XLogP6.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 56.02
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'}

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Related Compounds

1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
(1R,3S,4R)-2-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)cyclohexan-1-ol
CID 90854427
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
2-[(4-methoxyphenyl)methoxy]cyclopentan-1-amine
CID 62109751
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
CID 11060387
(1R,3R,5S)-2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)cyclohexan-1-ol
CID 146033980
(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
CID 46845459
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
(1S,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-prop-1-en-2-ylcyclopentane-1-carboxylic acid
CID 132543717

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene?
The IUPAC name of 1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene (CID 102261142) is 1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene?
The canonical SMILES for 1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene is C=C(C)[C@@H]1C(c2ccccc2)=C(I)C[C@H]1OCc1ccc(OC)cc1.
What is the InChIKey of 1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene?
The InChIKey is BUTGKUGYHCGAEO-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H23IO2/c1-15(2)21-20(25-14-16-9-11-18(24-3)12-10-16)13-19(23)22(21)17-7-5-4-6-8-17/h4-12,20-21H,1,13-14H2,2-3H3/t20-,21+/m1/s1.
What are the key properties of 1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene?
1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene has a molecular weight of 446.33 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxymethyl]-4-methoxybenzene is sourced from PubChem (CID 102261142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).