[6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate

C40H46O6 — CID 101361160

IUPAC[6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate
SMILESCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)Oc3ccc4cc([C@H](C)C(=O)OC(CC)CC)ccc4c3)cc2)cc1
InChIInChI=1S/C40H46O6/c1-5-8-9-10-11-12-13-38(41)44-36-23-20-30(21-24-36)29-14-16-31(17-15-29)40(43)46-37-25-22-33-26-32(18-19-34(33)27-37)28(4)39(42)45-35(6-2)7-3/h14-28,35H,5-13H2,1-4H3/t28-/m0/s1
InChIKeyBXARJMYXGPRFKR-NDEPHWFRSA-N
MW622.80 g/mol
LogP10.22
Rot. Bonds16

About [6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate

[6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate (PubChem CID 101361160) has the molecular formula C40H46O6 and a molecular weight of 622.80 g/mol. Its IUPAC name is [6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate.

Molecular Properties

Compound Name[6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate
PubChem CID101361160
Molecular FormulaC40H46O6
Molecular Weight622.80 g/mol
Exact Mass622.33
IUPAC Name[6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate
SMILESCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)Oc3ccc4cc([C@H](C)C(=O)OC(CC)CC)ccc4c3)cc2)cc1
InChIInChI=1S/C40H46O6/c1-5-8-9-10-11-12-13-38(41)44-36-23-20-30(21-24-36)29-14-16-31(17-15-29)40(43)46-37-25-22-33-26-32(18-19-34(33)27-37)28(4)39(42)45-35(6-2)7-3/h14-28,35H,5-13H2,1-4H3/t28-/m0/s1
InChIKeyBXARJMYXGPRFKR-NDEPHWFRSA-N
XLogP10.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.80
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177486550
[6-[(2S)-1-butoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-dodecoxybenzoate
CID 177477482
[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177438413
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
CID 139709844
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
CID 70428869
2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate
CID 67568293
pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
CID 54554284
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
[6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate
CID 102214516

Frequently Asked Questions

What is the IUPAC name of [6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate?
The IUPAC name of [6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate (CID 101361160) is [6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate.
What is the SMILES notation for [6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate?
The canonical SMILES for [6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate is CCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)Oc3ccc4cc([C@H](C)C(=O)OC(CC)CC)ccc4c3)cc2)cc1.
What is the InChIKey of [6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate?
The InChIKey is BXARJMYXGPRFKR-NDEPHWFRSA-N. The full InChI is InChI=1S/C40H46O6/c1-5-8-9-10-11-12-13-38(41)44-36-23-20-30(21-24-36)29-14-16-31(17-15-29)40(43)46-37-25-22-33-26-32(18-19-34(33)27-37)28(4)39(42)45-35(6-2)7-3/h14-28,35H,5-13H2,1-4H3/t28-/m0/s1.
What are the key properties of [6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate?
[6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate has a molecular weight of 622.80 g/mol, XLogP of 10.22, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate is sourced from PubChem (CID 101361160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).