[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate

C30H28O4 — CID 59172646

IUPAC[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
SMILESO=C(OCC1CCC(COC(=O)c2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C30H28O4/c31-29(27-15-13-23-5-1-3-7-25(23)17-27)33-19-21-9-11-22(12-10-21)20-34-30(32)28-16-14-24-6-2-4-8-26(24)18-28/h1-8,13-18,21-22H,9-12,19-20H2
InChIKeyDJNALVPVEMKKDE-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.81
Rot. Bonds6

About [4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate

[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate (PubChem CID 59172646) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is [4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
PubChem CID59172646
Molecular FormulaC30H28O4
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Name[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
SMILESO=C(OCC1CCC(COC(=O)c2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C30H28O4/c31-29(27-15-13-23-5-1-3-7-25(23)17-27)33-19-21-9-11-22(12-10-21)20-34-30(32)28-16-14-24-6-2-4-8-26(24)18-28/h1-8,13-18,21-22H,9-12,19-20H2
InChIKeyDJNALVPVEMKKDE-UHFFFAOYSA-N
XLogP6.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate
CID 54489538
cyclopropylmethyl 3-amino-4-fluorobenzoate
CID 61150324
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
[4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate
CID 20596857
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
[(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 155417516
[(2S,3S,4S)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 118337889
[4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate
CID 74110733
[2-oxo-2-(4-phenylphenyl)ethyl] naphthalene-2-carboxylate
CID 7698509
2-methylbutyl naphthalene-2-carboxylate
CID 21339899

Frequently Asked Questions

What is the IUPAC name of [4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate?
The IUPAC name of [4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate (CID 59172646) is [4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate.
What is the SMILES notation for [4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate?
The canonical SMILES for [4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate is O=C(OCC1CCC(COC(=O)c2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1.
What is the InChIKey of [4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate?
The InChIKey is DJNALVPVEMKKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O4/c31-29(27-15-13-23-5-1-3-7-25(23)17-27)33-19-21-9-11-22(12-10-21)20-34-30(32)28-16-14-24-6-2-4-8-26(24)18-28/h1-8,13-18,21-22H,9-12,19-20H2.
What are the key properties of [4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate?
[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate is sourced from PubChem (CID 59172646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).