[(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate

C34H30O4 — CID 11799630

IUPAC[(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate
SMILESO=C(O[C@H](C(=O)OCc1c2ccccc2cc2ccccc12)C1CCCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C34H30O4/c35-33(28-19-18-23-10-4-5-13-25(23)20-28)38-32(24-11-2-1-3-12-24)34(36)37-22-31-29-16-8-6-14-26(29)21-27-15-7-9-17-30(27)31/h4-10,13-21,24,32H,1-3,11-12,22H2/t32-/m0/s1
InChIKeyMTXIIFNUKSAYMJ-YTTGMZPUSA-N
MW502.61 g/mol
LogP8.00
Rot. Bonds6

About [(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate

[(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate (PubChem CID 11799630) has the molecular formula C34H30O4 and a molecular weight of 502.61 g/mol. Its IUPAC name is [(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate
PubChem CID11799630
Molecular FormulaC34H30O4
Molecular Weight502.61 g/mol
Exact Mass502.21
IUPAC Name[(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate
SMILESO=C(O[C@H](C(=O)OCc1c2ccccc2cc2ccccc12)C1CCCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C34H30O4/c35-33(28-19-18-23-10-4-5-13-25(23)20-28)38-32(24-11-2-1-3-12-24)34(36)37-22-31-29-16-8-6-14-26(29)21-27-15-7-9-17-30(27)31/h4-10,13-21,24,32H,1-3,11-12,22H2/t32-/m0/s1
InChIKeyMTXIIFNUKSAYMJ-YTTGMZPUSA-N
XLogP8.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
[1-[1-[1-[[2-[4-[2-[2-[2-(naphthalene-2-carbonyloxy)propanoyloxy]propanoyloxy]propanoyloxymethyl]-2-pyridinyl]-4-pyridinyl]methoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 134164515
anthracen-9-ylmethyl acetate
CID 27876
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 40616563
[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646
[(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate
CID 102128962
(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoic acid
CID 121414201
anthracen-1-yl naphthalene-2-carboxylate
CID 151830595
tetracen-5-ylmethyl 2-methylprop-2-enoate
CID 59584223
bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate
CID 19746975
anthracen-9-ylmethyl N-methylcarbamate
CID 90378707
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate?
The IUPAC name of [(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate (CID 11799630) is [(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate.
What is the SMILES notation for [(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate?
The canonical SMILES for [(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate is O=C(O[C@H](C(=O)OCc1c2ccccc2cc2ccccc12)C1CCCCC1)c1ccc2ccccc2c1.
What is the InChIKey of [(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate?
The InChIKey is MTXIIFNUKSAYMJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H30O4/c35-33(28-19-18-23-10-4-5-13-25(23)20-28)38-32(24-11-2-1-3-12-24)34(36)37-22-31-29-16-8-6-14-26(29)21-27-15-7-9-17-30(27)31/h4-10,13-21,24,32H,1-3,11-12,22H2/t32-/m0/s1.
What are the key properties of [(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate?
[(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate is sourced from PubChem (CID 11799630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).