1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol

C44H42O5 — CID 87931940

IUPAC1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol
SMILESCCCCC(Oc1ccc2ccc3cccc4ccc1c2c34)C(O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C44H42O5/c1-4-5-14-41(49-40-28-18-32-16-15-30-10-9-11-31-17-27-38(40)43(32)42(30)31)39(45)29-48-44(33-12-7-6-8-13-33,34-19-23-36(46-2)24-20-34)35-21-25-37(47-3)26-22-35/h6-13,15-28,39,41,45H,4-5,14,29H2,1-3H3
InChIKeyINBUMHJVIXARPK-UHFFFAOYSA-N
MW650.82 g/mol
LogP9.91
Rot. Bonds14

About 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol

1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol (PubChem CID 87931940) has the molecular formula C44H42O5 and a molecular weight of 650.82 g/mol. Its IUPAC name is 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol.

Molecular Properties

Compound Name1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol
PubChem CID87931940
Molecular FormulaC44H42O5
Molecular Weight650.82 g/mol
Exact Mass650.30
IUPAC Name1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol
SMILESCCCCC(Oc1ccc2ccc3cccc4ccc1c2c34)C(O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C44H42O5/c1-4-5-14-41(49-40-28-18-32-16-15-30-10-9-11-31-17-27-38(40)43(32)42(30)31)39(45)29-48-44(33-12-7-6-8-13-33,34-19-23-36(46-2)24-20-34)35-21-25-37(47-3)26-22-35/h6-13,15-28,39,41,45H,4-5,14,29H2,1-3H3
InChIKeyINBUMHJVIXARPK-UHFFFAOYSA-N
XLogP9.91
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol?
The IUPAC name of 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol (CID 87931940) is 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol.
What is the SMILES notation for 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol?
The canonical SMILES for 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol is CCCCC(Oc1ccc2ccc3cccc4ccc1c2c34)C(O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol?
The InChIKey is INBUMHJVIXARPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O5/c1-4-5-14-41(49-40-28-18-32-16-15-30-10-9-11-31-17-27-38(40)43(32)42(30)31)39(45)29-48-44(33-12-7-6-8-13-33,34-19-23-36(46-2)24-20-34)35-21-25-37(47-3)26-22-35/h6-13,15-28,39,41,45H,4-5,14,29H2,1-3H3.
What are the key properties of 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol?
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol has a molecular weight of 650.82 g/mol, XLogP of 9.91, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol is sourced from PubChem (CID 87931940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).