4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol

C25H31ClINO — CID 142285568

IUPAC4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol
SMILESOc1ccc(C(c2cc(I)ccc2Cl)N(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C25H31ClINO/c26-24-16-13-19(27)17-23(24)25(18-11-14-22(29)15-12-18)28(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h11-17,20-21,25,29H,1-10H2
InChIKeyTYLOODOIEIIIBP-UHFFFAOYSA-N
MW523.89 g/mol
LogP7.71
Rot. Bonds5

About 4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol

4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol (PubChem CID 142285568) has the molecular formula C25H31ClINO and a molecular weight of 523.89 g/mol. Its IUPAC name is 4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol.

Molecular Properties

Compound Name4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol
PubChem CID142285568
Molecular FormulaC25H31ClINO
Molecular Weight523.89 g/mol
Exact Mass523.11
IUPAC Name4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol
SMILESOc1ccc(C(c2cc(I)ccc2Cl)N(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C25H31ClINO/c26-24-16-13-19(27)17-23(24)25(18-11-14-22(29)15-12-18)28(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h11-17,20-21,25,29H,1-10H2
InChIKeyTYLOODOIEIIIBP-UHFFFAOYSA-N
XLogP7.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.89
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol?
The IUPAC name of 4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol (CID 142285568) is 4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol.
What is the SMILES notation for 4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol?
The canonical SMILES for 4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol is Oc1ccc(C(c2cc(I)ccc2Cl)N(C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of 4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol?
The InChIKey is TYLOODOIEIIIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClINO/c26-24-16-13-19(27)17-23(24)25(18-11-14-22(29)15-12-18)28(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h11-17,20-21,25,29H,1-10H2.
What are the key properties of 4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol?
4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol has a molecular weight of 523.89 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-iodophenyl)-(dicyclohexylamino)methyl]phenol is sourced from PubChem (CID 142285568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).