[4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol

C31H27IO4 — CID 101377919

IUPAC[4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)c2ccc(C#CCOC(c3ccc(I)cc3)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C31H27IO4/c1-34-28-17-11-24(12-18-28)30(33)23-7-5-22(6-8-23)4-3-21-36-31(25-9-15-27(32)16-10-25)26-13-19-29(35-2)20-14-26/h5-20,30-31,33H,21H2,1-2H3
InChIKeyFOFNJJZWJRBAML-UHFFFAOYSA-N
MW590.46 g/mol
LogP6.55
Rot. Bonds8

About [4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol

[4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol (PubChem CID 101377919) has the molecular formula C31H27IO4 and a molecular weight of 590.46 g/mol. Its IUPAC name is [4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol.

Molecular Properties

Compound Name[4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol
PubChem CID101377919
Molecular FormulaC31H27IO4
Molecular Weight590.46 g/mol
Exact Mass590.10
IUPAC Name[4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)c2ccc(C#CCOC(c3ccc(I)cc3)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C31H27IO4/c1-34-28-17-11-24(12-18-28)30(33)23-7-5-22(6-8-23)4-3-21-36-31(25-9-15-27(32)16-10-25)26-13-19-29(35-2)20-14-26/h5-20,30-31,33H,21H2,1-2H3
InChIKeyFOFNJJZWJRBAML-UHFFFAOYSA-N
XLogP6.55
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.46
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-iodophenyl)-(4-methoxyphenyl)methanol
CID 61098998
methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate
CID 101377922
1-(4-iodophenyl)-2-(4-methoxyphenyl)ethanol
CID 55149346
1-(3-chloroprop-1-ynyl)-4-methoxybenzene
CID 60801100
bis[4-(4-methoxy-N-methylanilino)phenyl]methanol
CID 139653192
1-[3-(4-methoxyphenyl)prop-2-ynoxy]naphthalene
CID 135016241
1-methoxy-3-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene
CID 165353497
[4-(4-methoxyphenyl)phenyl]-phenylmethanol
CID 141264274
1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-ol
CID 67173555
1-(4-iodophenyl)-4-(4-methoxyphenyl)butan-2-ol
CID 115802735
[5-[hydroxy-(4-methoxyphenyl)methyl]furan-2-yl]-(4-methoxyphenyl)methanol
CID 141159898
(1R)-1-(4-methoxyphenyl)-3-(4-propylphenyl)prop-2-yn-1-ol
CID 102125831

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol?
The IUPAC name of [4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol (CID 101377919) is [4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol.
What is the SMILES notation for [4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol?
The canonical SMILES for [4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol is COc1ccc(C(O)c2ccc(C#CCOC(c3ccc(I)cc3)c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of [4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol?
The InChIKey is FOFNJJZWJRBAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27IO4/c1-34-28-17-11-24(12-18-28)30(33)23-7-5-22(6-8-23)4-3-21-36-31(25-9-15-27(32)16-10-25)26-13-19-29(35-2)20-14-26/h5-20,30-31,33H,21H2,1-2H3.
What are the key properties of [4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol?
[4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol has a molecular weight of 590.46 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-iodophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methanol is sourced from PubChem (CID 101377919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).