bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine

C32H36N2O6 — CID 139087732

IUPACbis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine
SMILESCCCOc1ccc(C(=O)O)cc1.CCCOc1ccc(C(=O)O)cc1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C12H12N2.2C10H12O3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-10H,1-2H2;2*3-6H,2,7H2,1H3,(H,11,12)
InChIKeyKNGGUUKVELRJKC-UHFFFAOYSA-N
MW544.65 g/mol
LogP6.61
Rot. Bonds11

About bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine

bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine (PubChem CID 139087732) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine.

Molecular Properties

Compound Namebis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine
PubChem CID139087732
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Namebis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine
SMILESCCCOc1ccc(C(=O)O)cc1.CCCOc1ccc(C(=O)O)cc1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C12H12N2.2C10H12O3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-10H,1-2H2;2*3-6H,2,7H2,1H3,(H,11,12)
InChIKeyKNGGUUKVELRJKC-UHFFFAOYSA-N
XLogP6.61
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-propoxy-N-(pyridin-4-ylmethyl)benzamide
CID 6459003
4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid
CID 45426481
ethane;4-octoxybenzoic acid
CID 144740890
4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid
CID 102014240
5-(2-pyridin-4-ylethoxy)pyridine-3-carboxylic acid
CID 55256220
3-pyridin-4-ylpropyl 4-ethoxybenzoate
CID 134050749
4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid
CID 20632209
4-propoxy-3-[(2-pyridin-4-ylacetyl)amino]benzoic acid
CID 110493768
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
CID 66812492
bis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine
CID 139178984
4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid
CID 122030771

Frequently Asked Questions

What is the IUPAC name of bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine?
The IUPAC name of bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine (CID 139087732) is bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine.
What is the SMILES notation for bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine?
The canonical SMILES for bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine is CCCOc1ccc(C(=O)O)cc1.CCCOc1ccc(C(=O)O)cc1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine?
The InChIKey is KNGGUUKVELRJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.2C10H12O3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-10H,1-2H2;2*3-6H,2,7H2,1H3,(H,11,12).
What are the key properties of bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine?
bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine has a molecular weight of 544.65 g/mol, XLogP of 6.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine is sourced from PubChem (CID 139087732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).