[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate

C35H43NO7 — CID 54378245

IUPAC[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)C(=O)OC)cc3)nc2)cc1
InChIInChI=1S/C35H43NO7/c1-4-5-6-7-8-9-10-11-12-13-24-41-30-19-14-27(15-20-30)29-18-23-32(36-25-29)35(39)43-31-21-16-28(17-22-31)34(38)42-26(2)33(37)40-3/h14-23,25-26H,4-13,24H2,1-3H3/t26-/m1/s1
InChIKeyUYBZIDDNDLHWMG-AREMUKBSSA-N
MW589.73 g/mol
LogP7.99
Rot. Bonds18

About [4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate

[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate (PubChem CID 54378245) has the molecular formula C35H43NO7 and a molecular weight of 589.73 g/mol. Its IUPAC name is [4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate
PubChem CID54378245
Molecular FormulaC35H43NO7
Molecular Weight589.73 g/mol
Exact Mass589.30
IUPAC Name[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)C(=O)OC)cc3)nc2)cc1
InChIInChI=1S/C35H43NO7/c1-4-5-6-7-8-9-10-11-12-13-24-41-30-19-14-27(15-20-30)29-18-23-32(36-25-29)35(39)43-31-21-16-28(17-22-31)34(38)42-26(2)33(37)40-3/h14-23,25-26H,4-13,24H2,1-3H3/t26-/m1/s1
InChIKeyUYBZIDDNDLHWMG-AREMUKBSSA-N
XLogP7.99
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388005
[4-[1-(2-butoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388009
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878
[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143009
[4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
CID 54220199
[4-[1-[1-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071880
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate
CID 101445710
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate?
The IUPAC name of [4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate (CID 54378245) is [4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate.
What is the SMILES notation for [4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate?
The canonical SMILES for [4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate is CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)C(=O)OC)cc3)nc2)cc1.
What is the InChIKey of [4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate?
The InChIKey is UYBZIDDNDLHWMG-AREMUKBSSA-N. The full InChI is InChI=1S/C35H43NO7/c1-4-5-6-7-8-9-10-11-12-13-24-41-30-19-14-27(15-20-30)29-18-23-32(36-25-29)35(39)43-31-21-16-28(17-22-31)34(38)42-26(2)33(37)40-3/h14-23,25-26H,4-13,24H2,1-3H3/t26-/m1/s1.
What are the key properties of [4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate?
[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate has a molecular weight of 589.73 g/mol, XLogP of 7.99, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 54378245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).