tetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

C64H68N4O12 — CID 139088197

IUPACtetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.CCCOc1ccc(C(=O)O)cc1.CCCOc1ccc(C(=O)O)cc1.CCCOc1ccc(C(=O)O)cc1.CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/2C12H10N2.4C10H12O3/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;4*1-2-7-13-9-5-3-8(4-6-9)10(11)12/h2*1-10H;4*3-6H,2,7H2,1H3,(H,11,12)/b2*2-1+;;;;
InChIKeyHUQFSHDNAZCXAJ-UTMFBWBUSA-N
MW1085.26 g/mol
LogP13.99
Rot. Bonds20

About tetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

tetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (PubChem CID 139088197) has the molecular formula C64H68N4O12 and a molecular weight of 1085.26 g/mol. Its IUPAC name is tetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).

Molecular Properties

Compound Nametetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
PubChem CID139088197
Molecular FormulaC64H68N4O12
Molecular Weight1085.26 g/mol
Exact Mass1084.48
IUPAC Nametetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.CCCOc1ccc(C(=O)O)cc1.CCCOc1ccc(C(=O)O)cc1.CCCOc1ccc(C(=O)O)cc1.CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/2C12H10N2.4C10H12O3/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;4*1-2-7-13-9-5-3-8(4-6-9)10(11)12/h2*1-10H;4*3-6H,2,7H2,1H3,(H,11,12)/b2*2-1+;;;;
InChIKeyHUQFSHDNAZCXAJ-UTMFBWBUSA-N
XLogP13.99
TPSA237.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.26
LogP ≤ 513.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

2-Propen-1-one, 1-(2,4-dimethoxyphenyl)-3-(4-pyridinyl)-, (Z)-2-butenedioate (2:1)
CID 6446754
(E)-4-(2-(pyridin-4-yl)vinyl)phenyl 4-methoxybenzoate
CID 15001984
Bis{1-[4-(benzyloxy)phenyl]-4,4,4-trifluorobutane-1,3-dionato(1-)}dipyridinecobalt(II)
CID 139082227
Tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylate
CID 71594002
(e)-4-(2-(Pyridin-4-yl)vinyl)phenyl 4-ethoxybenzoate
CID 19881879
[6-(Difluoromethoxy)pyridin-3-yl] 4-heptoxybenzoate;[6-(difluoromethoxy)pyridin-3-yl] 4-hexoxybenzoate
CID 67924007
4,4-Dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentan-1-ol;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoate
CID 87418481
4-[4,4-Dimethyl-1-[6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]pentoxy]benzoic acid;methyl 4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]pentoxy]benzoate
CID 87418482
Methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid
CID 158621676
4-[(4-Carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)pyridin-2-yl]methyl]phenyl] 4-[4-(5-methylpyridin-2-yl)oxyphenoxy]piperidine-1-carboxylate
CID 161473801
Methyl 4-[5-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-2-yl]oxybenzoate;4-[5-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]pyridin-2-yl]oxybenzoic acid
CID 161627592
[6-(Trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate
CID 173372522

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The IUPAC name of tetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (CID 139088197) is tetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).
What is the SMILES notation for tetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The canonical SMILES for tetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) is C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.CCCOc1ccc(C(=O)O)cc1.CCCOc1ccc(C(=O)O)cc1.CCCOc1ccc(C(=O)O)cc1.CCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of tetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The InChIKey is HUQFSHDNAZCXAJ-UTMFBWBUSA-N. The full InChI is InChI=1S/2C12H10N2.4C10H12O3/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;4*1-2-7-13-9-5-3-8(4-6-9)10(11)12/h2*1-10H;4*3-6H,2,7H2,1H3,(H,11,12)/b2*2-1+;;;;.
What are the key properties of tetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
tetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) has a molecular weight of 1085.26 g/mol, XLogP of 13.99, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-propoxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) is sourced from PubChem (CID 139088197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).