(2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid

C89H108N10O8 — CID 158799487

IUPAC(2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid
SMILESCCCCCCCCCc1cnc(-c2ccc(C(=O)O)cc2)nc1.CCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(OCCCCCC)c(C#N)c3C#N)cc2)nc1.CCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(OCCCCCCC)c(C#N)c3C#N)cc2)nc1
InChIInChI=1S/C35H42N4O3.C34H40N4O3.C20H26N2O2/c1-3-5-7-9-10-11-13-15-27-25-38-34(39-26-27)28-16-18-29(19-17-28)35(40)42-33-21-20-32(30(23-36)31(33)24-37)41-22-14-12-8-6-4-2;1-3-5-7-9-10-11-12-14-26-24-37-33(38-25-26)27-15-17-28(18-16-27)34(39)41-32-20-19-31(29(22-35)30(32)23-36)40-21-13-8-6-4-2;1-2-3-4-5-6-7-8-9-16-14-21-19(22-15-16)17-10-12-18(13-11-17)20(23)24/h16-21,25-26H,3-15,22H2,1-2H3;15-20,24-25H,3-14,21H2,1-2H3;10-15H,2-9H2,1H3,(H,23,24)
InChIKeyITHKQZXUQPDMBJ-UHFFFAOYSA-N
MW1445.90 g/mol
LogP22.24
Rot. Bonds45

About (2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid

(2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid (PubChem CID 158799487) has the molecular formula C89H108N10O8 and a molecular weight of 1445.90 g/mol. Its IUPAC name is (2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid.

Molecular Properties

Compound Name(2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid
PubChem CID158799487
Molecular FormulaC89H108N10O8
Molecular Weight1445.90 g/mol
Exact Mass1444.84
IUPAC Name(2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid
SMILESCCCCCCCCCc1cnc(-c2ccc(C(=O)O)cc2)nc1.CCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(OCCCCCC)c(C#N)c3C#N)cc2)nc1.CCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(OCCCCCCC)c(C#N)c3C#N)cc2)nc1
InChIInChI=1S/C35H42N4O3.C34H40N4O3.C20H26N2O2/c1-3-5-7-9-10-11-13-15-27-25-38-34(39-26-27)28-16-18-29(19-17-28)35(40)42-33-21-20-32(30(23-36)31(33)24-37)41-22-14-12-8-6-4-2;1-3-5-7-9-10-11-12-14-26-24-37-33(38-25-26)27-15-17-28(18-16-27)34(39)41-32-20-19-31(29(22-35)30(32)23-36)40-21-13-8-6-4-2;1-2-3-4-5-6-7-8-9-16-14-21-19(22-15-16)17-10-12-18(13-11-17)20(23)24/h16-21,25-26H,3-15,22H2,1-2H3;15-20,24-25H,3-14,21H2,1-2H3;10-15H,2-9H2,1H3,(H,23,24)
InChIKeyITHKQZXUQPDMBJ-UHFFFAOYSA-N
XLogP22.24
TPSA280.86 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds45
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.90
LogP ≤ 522.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid?
The IUPAC name of (2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid (CID 158799487) is (2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid.
What is the SMILES notation for (2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid?
The canonical SMILES for (2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid is CCCCCCCCCc1cnc(-c2ccc(C(=O)O)cc2)nc1.CCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(OCCCCCC)c(C#N)c3C#N)cc2)nc1.CCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(OCCCCCCC)c(C#N)c3C#N)cc2)nc1.
What is the InChIKey of (2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid?
The InChIKey is ITHKQZXUQPDMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O3.C34H40N4O3.C20H26N2O2/c1-3-5-7-9-10-11-13-15-27-25-38-34(39-26-27)28-16-18-29(19-17-28)35(40)42-33-21-20-32(30(23-36)31(33)24-37)41-22-14-12-8-6-4-2;1-3-5-7-9-10-11-12-14-26-24-37-33(38-25-26)27-15-17-28(18-16-27)34(39)41-32-20-19-31(29(22-35)30(32)23-36)40-21-13-8-6-4-2;1-2-3-4-5-6-7-8-9-16-14-21-19(22-15-16)17-10-12-18(13-11-17)20(23)24/h16-21,25-26H,3-15,22H2,1-2H3;15-20,24-25H,3-14,21H2,1-2H3;10-15H,2-9H2,1H3,(H,23,24).
What are the key properties of (2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid?
(2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid has a molecular weight of 1445.90 g/mol, XLogP of 22.24, 45 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid is sourced from PubChem (CID 158799487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).