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

C39H40O4 — CID 19429711

IUPACbenzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate
SMILESCC(=O)OCCCc1ccc(-c2ccc3cc(C(=O)OCc4ccccc4)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C39H40O4/c1-26(40)42-15-5-8-31-9-10-35(21-37(31)39-22-28-16-29(23-39)18-30(17-28)24-39)33-11-12-34-20-36(14-13-32(34)19-33)38(41)43-25-27-6-3-2-4-7-27/h2-4,6-7,9-14,19-21,28-30H,5,8,15-18,22-25H2,1H3
InChIKeyCPIUOQHYFPJATF-UHFFFAOYSA-N
MW572.75 g/mol
LogP8.83
Rot. Bonds9

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

benzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate (PubChem CID 19429711) has the molecular formula C39H40O4 and a molecular weight of 572.75 g/mol. Its IUPAC name is benzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate
PubChem CID19429711
Molecular FormulaC39H40O4
Molecular Weight572.75 g/mol
Exact Mass572.29
IUPAC Namebenzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate
SMILESCC(=O)OCCCc1ccc(-c2ccc3cc(C(=O)OCc4ccccc4)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C39H40O4/c1-26(40)42-15-5-8-31-9-10-35(21-37(31)39-22-28-16-29(23-39)18-30(17-28)24-39)33-11-12-34-20-36(14-13-32(34)19-33)38(41)43-25-27-6-3-2-4-7-27/h2-4,6-7,9-14,19-21,28-30H,5,8,15-18,22-25H2,1H3
InChIKeyCPIUOQHYFPJATF-UHFFFAOYSA-N
XLogP8.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate
CID 19429712
4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 154701859
6-[3-(1-adamantyl)-4-[3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonyloxy]propyl]phenyl]naphthalene-2-carboxylic acid
CID 71665805
ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate
CID 143380631
6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid
CID 57093909
2-[6-[3-(1-adamantyl)-4-(3-hydroxypropyl)phenyl]naphthalen-2-yl]-3-hydroxycyclopent-2-en-1-one
CID 58852432
benzyl 4-acetyloxybenzoate
CID 734064
CID 66755533
CID 66755533
(4-phenylmethoxycarbonylphenyl) 6-hydroxynaphthalene-2-carboxylate
CID 101418946
4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid
CID 19598124
ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate
CID 22134793
benzyl 3-acetyloxybenzoate
CID 11334719

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate?
The IUPAC name of benzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate (CID 19429711) is benzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for benzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for benzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate is CC(=O)OCCCc1ccc(-c2ccc3cc(C(=O)OCc4ccccc4)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of benzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is CPIUOQHYFPJATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O4/c1-26(40)42-15-5-8-31-9-10-35(21-37(31)39-22-28-16-29(23-39)18-30(17-28)24-39)33-11-12-34-20-36(14-13-32(34)19-33)38(41)43-25-27-6-3-2-4-7-27/h2-4,6-7,9-14,19-21,28-30H,5,8,15-18,22-25H2,1H3.
What are the key properties of benzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate?
benzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 572.75 g/mol, XLogP of 8.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 19429711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).