[1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate

C28H28O3 — CID 151887617

IUPAC[1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate
SMILESCOc1ccc(-c2c(OC=O)ccc3ccccc23)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H28O3/c1-30-25-8-7-22(27-23-5-3-2-4-21(23)6-9-26(27)31-17-29)13-24(25)28-14-18-10-19(15-28)12-20(11-18)16-28/h2-9,13,17-20H,10-12,14-16H2,1H3
InChIKeySQAYXCQVHWRICZ-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.52
Rot. Bonds5

About [1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate

[1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate (PubChem CID 151887617) has the molecular formula C28H28O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is [1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate.

Molecular Properties

Compound Name[1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate
PubChem CID151887617
Molecular FormulaC28H28O3
Molecular Weight412.53 g/mol
Exact Mass412.20
IUPAC Name[1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate
SMILESCOc1ccc(-c2c(OC=O)ccc3ccccc23)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H28O3/c1-30-25-8-7-22(27-23-5-3-2-4-21(23)6-9-26(27)31-17-29)13-24(25)28-14-18-10-19(15-28)12-20(11-18)16-28/h2-9,13,17-20H,10-12,14-16H2,1H3
InChIKeySQAYXCQVHWRICZ-UHFFFAOYSA-N
XLogP6.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate?
The IUPAC name of [1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate (CID 151887617) is [1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate.
What is the SMILES notation for [1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate?
The canonical SMILES for [1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate is COc1ccc(-c2c(OC=O)ccc3ccccc23)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate?
The InChIKey is SQAYXCQVHWRICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O3/c1-30-25-8-7-22(27-23-5-3-2-4-21(23)6-9-26(27)31-17-29)13-24(25)28-14-18-10-19(15-28)12-20(11-18)16-28/h2-9,13,17-20H,10-12,14-16H2,1H3.
What are the key properties of [1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate?
[1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate has a molecular weight of 412.53 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate is sourced from PubChem (CID 151887617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).