[4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate

C22H27NO6 — CID 139902641

IUPAC[4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1cnccc1CCCOC1CCCCO1
InChIInChI=1S/C22H27NO6/c1-25-17-8-5-9-18(26-2)21(17)22(24)29-19-15-23-12-11-16(19)7-6-14-28-20-10-3-4-13-27-20/h5,8-9,11-12,15,20H,3-4,6-7,10,13-14H2,1-2H3
InChIKeyZYAGVKRZFKCXQN-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.79
Rot. Bonds9

About [4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate

[4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate (PubChem CID 139902641) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate
PubChem CID139902641
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1cnccc1CCCOC1CCCCO1
InChIInChI=1S/C22H27NO6/c1-25-17-8-5-9-18(26-2)21(17)22(24)29-19-15-23-12-11-16(19)7-6-14-28-20-10-3-4-13-27-20/h5,8-9,11-12,15,20H,3-4,6-7,10,13-14H2,1-2H3
InChIKeyZYAGVKRZFKCXQN-UHFFFAOYSA-N
XLogP3.79
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
methyl 2-[3-[[3-[3-(oxan-2-yloxy)propyl]phenyl]methyl]phenyl]acetate
CID 10452492
4-[6-[(2R)-oxan-2-yl]oxyhexyl]pyridine
CID 129363635
4-[6-[(2S)-oxan-2-yl]oxyhexyl]pyridine
CID 129363636
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233
2-[4-(oxan-2-yloxy)butoxy]benzoate
CID 22152020
methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate
CID 66815652
methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate
CID 59164515
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
2-[(2,3-dimethoxyphenyl)methoxy]oxane
CID 11265241
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate
CID 10022678

Frequently Asked Questions

What is the IUPAC name of [4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate?
The IUPAC name of [4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate (CID 139902641) is [4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)Oc1cnccc1CCCOC1CCCCO1.
What is the InChIKey of [4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate?
The InChIKey is ZYAGVKRZFKCXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-25-17-8-5-9-18(26-2)21(17)22(24)29-19-15-23-12-11-16(19)7-6-14-28-20-10-3-4-13-27-20/h5,8-9,11-12,15,20H,3-4,6-7,10,13-14H2,1-2H3.
What are the key properties of [4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate?
[4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate has a molecular weight of 401.46 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 139902641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).