benzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate

C37H37NO3 — CID 19429704

IUPACbenzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2ccc3cc(C(=O)OCc4ccccc4)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C37H37NO3/c1-38(2)35(39)33-13-12-31(19-34(33)37-20-25-14-26(21-37)16-27(15-25)22-37)29-8-9-30-18-32(11-10-28(30)17-29)36(40)41-23-24-6-4-3-5-7-24/h3-13,17-19,25-27H,14-16,20-23H2,1-2H3
InChIKeyFKSWBTJSPVQTCI-UHFFFAOYSA-N
MW543.71 g/mol
LogP8.03
Rot. Bonds6

About benzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate

benzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate (PubChem CID 19429704) has the molecular formula C37H37NO3 and a molecular weight of 543.71 g/mol. Its IUPAC name is benzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate
PubChem CID19429704
Molecular FormulaC37H37NO3
Molecular Weight543.71 g/mol
Exact Mass543.28
IUPAC Namebenzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2ccc3cc(C(=O)OCc4ccccc4)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C37H37NO3/c1-38(2)35(39)33-13-12-31(19-34(33)37-20-25-14-26(21-37)16-27(15-25)22-37)29-8-9-30-18-32(11-10-28(30)17-29)36(40)41-23-24-6-4-3-5-7-24/h3-13,17-19,25-27H,14-16,20-23H2,1-2H3
InChIKeyFKSWBTJSPVQTCI-UHFFFAOYSA-N
XLogP8.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate?
The IUPAC name of benzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate (CID 19429704) is benzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for benzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for benzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate is CN(C)C(=O)c1ccc(-c2ccc3cc(C(=O)OCc4ccccc4)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of benzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is FKSWBTJSPVQTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO3/c1-38(2)35(39)33-13-12-31(19-34(33)37-20-25-14-26(21-37)16-27(15-25)22-37)29-8-9-30-18-32(11-10-28(30)17-29)36(40)41-23-24-6-4-3-5-7-24/h3-13,17-19,25-27H,14-16,20-23H2,1-2H3.
What are the key properties of benzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate?
benzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 543.71 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[3-(1-adamantyl)-4-(dimethylcarbamoyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 19429704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).