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

C37H36O5 — CID 19429712

IUPACbenzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate
SMILESCOC(=O)COc1ccc(-c2ccc3cc(C(=O)OCc4ccccc4)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C37H36O5/c1-40-35(38)23-41-34-12-11-31(18-33(34)37-19-25-13-26(20-37)15-27(14-25)21-37)29-7-8-30-17-32(10-9-28(30)16-29)36(39)42-22-24-5-3-2-4-6-24/h2-12,16-18,25-27H,13-15,19-23H2,1H3
InChIKeyNLLMQVMJOWOIDM-UHFFFAOYSA-N
MW560.69 g/mol
LogP7.88
Rot. Bonds8

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

benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate (PubChem CID 19429712) has the molecular formula C37H36O5 and a molecular weight of 560.69 g/mol. Its IUPAC name is benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate
PubChem CID19429712
Molecular FormulaC37H36O5
Molecular Weight560.69 g/mol
Exact Mass560.26
IUPAC Namebenzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate
SMILESCOC(=O)COc1ccc(-c2ccc3cc(C(=O)OCc4ccccc4)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C37H36O5/c1-40-35(38)23-41-34-12-11-31(18-33(34)37-19-25-13-26(20-37)15-27(14-25)21-37)29-7-8-30-17-32(10-9-28(30)16-29)36(39)42-22-24-5-3-2-4-6-24/h2-12,16-18,25-27H,13-15,19-23H2,1H3
InChIKeyNLLMQVMJOWOIDM-UHFFFAOYSA-N
XLogP7.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate
CID 19429711
benzyl 4-methoxy-3-(2-methoxy-2-oxoethoxy)benzoate
CID 52644904
CID 66755533
CID 66755533
ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate
CID 22134793
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 154701859
ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate
CID 143380631
lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375
ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate
CID 23577140
6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
CID 57163000
3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide
CID 19388000
4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid
CID 19598124

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate?
The IUPAC name of benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate (CID 19429712) is benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate is COC(=O)COc1ccc(-c2ccc3cc(C(=O)OCc4ccccc4)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate?
The InChIKey is NLLMQVMJOWOIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O5/c1-40-35(38)23-41-34-12-11-31(18-33(34)37-19-25-13-26(20-37)15-27(14-25)21-37)29-7-8-30-17-32(10-9-28(30)16-29)36(39)42-22-24-5-3-2-4-6-24/h2-12,16-18,25-27H,13-15,19-23H2,1H3.
What are the key properties of benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate?
benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 19429712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).