4-bromobut-1-ene;2-but-3-enoxy-5-butoxybenzoic acid;2-but-3-enoxy-5-butoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(8E)-16-butoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;2,5-dihydroxybenzoic acid;methyl 2-but-3-enoxy-5-butoxybenzoate;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-methylbenzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine

C117H138BrN15O25 — CID 158664591

About 4-bromobut-1-ene;2-but-3-enoxy-5-butoxybenzoic acid;2-but-3-enoxy-5-butoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(8E)-16-butoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;2,5-dihydroxybenzoic acid;methyl 2-but-3-enoxy-5-butoxybenzoate;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-methylbenzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine

4-bromobut-1-ene;2-but-3-enoxy-5-butoxybenzoic acid;2-but-3-enoxy-5-butoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(8E)-16-butoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;2,5-dihydroxybenzoic acid;methyl 2-but-3-enoxy-5-butoxybenzoate;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-methylbenzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine (PubChem CID 158664591) has the molecular formula C117H138BrN15O25 and a molecular weight of 2234.37 g/mol. Its IUPAC name is 4-bromobut-1-ene;2-but-3-enoxy-5-butoxybenzoic acid;2-but-3-enoxy-5-butoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(8E)-16-butoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;2,5-dihydroxybenzoic acid;methyl 2-but-3-enoxy-5-butoxybenzoate;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-methylbenzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-bromobut-1-ene;2-but-3-enoxy-5-butoxybenzoic acid;2-but-3-enoxy-5-butoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(8E)-16-butoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;2,5-dihydroxybenzoic acid;methyl 2-but-3-enoxy-5-butoxybenzoate;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-methylbenzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine
• PubChem CID: 158664591
• Molecular Formula: C117H138BrN15O25
• Molecular Weight: 2234.37 g/mol
• Exact Mass: 2231.92
• IUPAC Name: 4-bromobut-1-ene;2-but-3-enoxy-5-butoxybenzoic acid;2-but-3-enoxy-5-butoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(8E)-16-butoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;2,5-dihydroxybenzoic acid;methyl 2-but-3-enoxy-5-butoxybenzoate;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-methylbenzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine
• SMILES: C=CCCBr.C=CCCOc1ccc(OCCCC)cc1C(=O)Nc1cccc(-c2nncn2CC=C)n1.C=CCCOc1ccc(OCCCC)cc1C(=O)O.C=CCCOc1ccc(OCCCC)cc1C(=O)OC.C=CCn1cnnc1-c1cccc(N)n1.CCCCOc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1C/C=C/CCO2.COC(=O)c1cc(C)ccc1O.COC(=O)c1cc(O)ccc1O.O=C(O)c1cc(O)ccc1O
• InChI: InChI=1S/C25H29N5O3.C23H25N5O3.C16H22O4.C15H20O4.C10H11N5.C9H10O3.C8H8O4.C7H6O4.C4H7Br/c1-4-7-15-32-19-12-13-22(33-16-8-5-2)20(17-19)25(31)28-23-11-9-10-21(27-23)24-29-26-18-30(24)14-6-3;1-2-3-13-30-17-10-11-20-18(15-17)23(29)26-21-9-7-8-19(25-21)22-27-24-16-28(22)12-5-4-6-14-31-20;1-4-6-10-19-13-8-9-15(20-11-7-5-2)14(12-13)16(17)18-3;1-3-5-9-18-12-7-8-14(19-10-6-4-2)13(11-12)15(16)17;1-2-6-15-7-12-14-10(15)8-4-3-5-9(11)13-8;1-6-3-4-8(10)7(5-6)9(11)12-2;1-12-8(11)6-4-5(9)2-3-7(6)10;8-4-1-2-6(9)5(3-4)7(10)11;1-2-3-4-5/h5-6,9-13,17-18H,2-4,7-8,14-16H2,1H3,(H,27,28,31);4-5,7-11,15-16H,2-3,6,12-14H2,1H3,(H,25,26,29);5,8-9,12H,2,4,6-7,10-11H2,1,3H3;4,7-8,11H,2-3,5-6,9-10H2,1H3,(H,16,17);2-5,7H,1,6H2,(H2,11,13);3-5,10H,1-2H3;2-4,9-10H,1H3;1-3,8-9H,(H,10,11);2H,1,3-4H2/b;5-4+
• InChIKey: IDENGUNOFQNAQD-DTPURWMNSA-N
• XLogP: 22.38
• TPSA: 543.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 43
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2234.37
LogP ≤ 5	22.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromobut-1-ene;2-but-3-enoxy-5-butoxybenzoic acid;2-but-3-enoxy-5-butoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(8E)-16-butoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;2,5-dihydroxybenzoic acid;methyl 2-but-3-enoxy-5-butoxybenzoate;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-methylbenzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?

The IUPAC name of 4-bromobut-1-ene;2-but-3-enoxy-5-butoxybenzoic acid;2-but-3-enoxy-5-butoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(8E)-16-butoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;2,5-dihydroxybenzoic acid;methyl 2-but-3-enoxy-5-butoxybenzoate;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-methylbenzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine (CID 158664591) is 4-bromobut-1-ene;2-but-3-enoxy-5-butoxybenzoic acid;2-but-3-enoxy-5-butoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(8E)-16-butoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;2,5-dihydroxybenzoic acid;methyl 2-but-3-enoxy-5-butoxybenzoate;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-methylbenzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine.

What is the SMILES notation for 4-bromobut-1-ene;2-but-3-enoxy-5-butoxybenzoic acid;2-but-3-enoxy-5-butoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(8E)-16-butoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;2,5-dihydroxybenzoic acid;methyl 2-but-3-enoxy-5-butoxybenzoate;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-methylbenzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?

The canonical SMILES for 4-bromobut-1-ene;2-but-3-enoxy-5-butoxybenzoic acid;2-but-3-enoxy-5-butoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(8E)-16-butoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;2,5-dihydroxybenzoic acid;methyl 2-but-3-enoxy-5-butoxybenzoate;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-methylbenzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine is C=CCCBr.C=CCCOc1ccc(OCCCC)cc1C(=O)Nc1cccc(-c2nncn2CC=C)n1.C=CCCOc1ccc(OCCCC)cc1C(=O)O.C=CCCOc1ccc(OCCCC)cc1C(=O)OC.C=CCn1cnnc1-c1cccc(N)n1.CCCCOc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1C/C=C/CCO2.COC(=O)c1cc(C)ccc1O.COC(=O)c1cc(O)ccc1O.O=C(O)c1cc(O)ccc1O.

What is the InChIKey of 4-bromobut-1-ene;2-but-3-enoxy-5-butoxybenzoic acid;2-but-3-enoxy-5-butoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(8E)-16-butoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;2,5-dihydroxybenzoic acid;methyl 2-but-3-enoxy-5-butoxybenzoate;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-methylbenzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?

The InChIKey is IDENGUNOFQNAQD-DTPURWMNSA-N. The full InChI is InChI=1S/C25H29N5O3.C23H25N5O3.C16H22O4.C15H20O4.C10H11N5.C9H10O3.C8H8O4.C7H6O4.C4H7Br/c1-4-7-15-32-19-12-13-22(33-16-8-5-2)20(17-19)25(31)28-23-11-9-10-21(27-23)24-29-26-18-30(24)14-6-3;1-2-3-13-30-17-10-11-20-18(15-17)23(29)26-21-9-7-8-19(25-21)22-27-24-16-28(22)12-5-4-6-14-31-20;1-4-6-10-19-13-8-9-15(20-11-7-5-2)14(12-13)16(17)18-3;1-3-5-9-18-12-7-8-14(19-10-6-4-2)13(11-12)15(16)17;1-2-6-15-7-12-14-10(15)8-4-3-5-9(11)13-8;1-6-3-4-8(10)7(5-6)9(11)12-2;1-12-8(11)6-4-5(9)2-3-7(6)10;8-4-1-2-6(9)5(3-4)7(10)11;1-2-3-4-5/h5-6,9-13,17-18H,2-4,7-8,14-16H2,1H3,(H,27,28,31);4-5,7-11,15-16H,2-3,6,12-14H2,1H3,(H,25,26,29);5,8-9,12H,2,4,6-7,10-11H2,1,3H3;4,7-8,11H,2-3,5-6,9-10H2,1H3,(H,16,17);2-5,7H,1,6H2,(H2,11,13);3-5,10H,1-2H3;2-4,9-10H,1H3;1-3,8-9H,(H,10,11);2H,1,3-4H2/b;5-4+;;;;;;;.

What are the key properties of 4-bromobut-1-ene;2-but-3-enoxy-5-butoxybenzoic acid;2-but-3-enoxy-5-butoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(8E)-16-butoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;2,5-dihydroxybenzoic acid;methyl 2-but-3-enoxy-5-butoxybenzoate;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-methylbenzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?

4-bromobut-1-ene;2-but-3-enoxy-5-butoxybenzoic acid;2-but-3-enoxy-5-butoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(8E)-16-butoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;2,5-dihydroxybenzoic acid;methyl 2-but-3-enoxy-5-butoxybenzoate;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-methylbenzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine has a molecular weight of 2234.37 g/mol, XLogP of 22.38, 43 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobut-1-ene;2-but-3-enoxy-5-butoxybenzoic acid;2-but-3-enoxy-5-butoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;(8E)-16-butoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;2,5-dihydroxybenzoic acid;methyl 2-but-3-enoxy-5-butoxybenzoate;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-methylbenzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 158664591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).