[[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene

C29H31IO — CID 54522785

IUPAC[[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene
SMILESCC1CCC(C(C=CI)OC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31IO/c1-23-17-19-24(20-18-23)28(21-22-30)31-29(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,21-24,28H,17-20H2,1H3
InChIKeyYQZZSQHQMOTTQD-UHFFFAOYSA-N
MW522.47 g/mol
LogP8.14
Rot. Bonds7

About [[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene

[[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene (PubChem CID 54522785) has the molecular formula C29H31IO and a molecular weight of 522.47 g/mol. Its IUPAC name is [[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene.

Molecular Properties

Compound Name[[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene
PubChem CID54522785
Molecular FormulaC29H31IO
Molecular Weight522.47 g/mol
Exact Mass522.14
IUPAC Name[[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene
SMILESCC1CCC(C(C=CI)OC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31IO/c1-23-17-19-24(20-18-23)28(21-22-30)31-29(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,21-24,28H,17-20H2,1H3
InChIKeyYQZZSQHQMOTTQD-UHFFFAOYSA-N
XLogP8.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene?
The IUPAC name of [[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene (CID 54522785) is [[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene.
What is the SMILES notation for [[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene?
The canonical SMILES for [[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene is CC1CCC(C(C=CI)OC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene?
The InChIKey is YQZZSQHQMOTTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31IO/c1-23-17-19-24(20-18-23)28(21-22-30)31-29(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,21-24,28H,17-20H2,1H3.
What are the key properties of [[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene?
[[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene has a molecular weight of 522.47 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene is sourced from PubChem (CID 54522785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).