2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane

C101H98N10O12 — CID 157133884

About 2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane

2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane (PubChem CID 157133884) has the molecular formula C101H98N10O12 and a molecular weight of 1643.95 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane.

Molecular Properties

• Compound Name: 2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane
• PubChem CID: 157133884
• Molecular Formula: C101H98N10O12
• Molecular Weight: 1643.95 g/mol
• Exact Mass: 1642.74
• IUPAC Name: 2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane
• SMILES: C.C.C.CC(=O)Oc1ccccc1C(=O)CC1=NCC2c3ccccc3Cc3ccccc3N12.CC(=O)Oc1ccccc1C(=O)O.NC1=NCC2c3ccccc3Cc3ccccc3N12.NC1=NCC2c3ccccc3Cc3ccccc3N12.O=C(CC1=NCC2c3ccccc3Cc3ccccc3N12)c1ccccc1O.O=C(O)c1ccccc1O
• InChI: InChI=1S/C26H22N2O3.C24H20N2O2.2C16H15N3.C9H8O4.C7H6O3.3CH4/c1-17(29)31-25-13-7-5-11-21(25)24(30)15-26-27-16-23-20-10-4-2-8-18(20)14-19-9-3-6-12-22(19)28(23)26;27-22-12-6-4-10-19(22)23(28)14-24-25-15-21-18-9-3-1-7-16(18)13-17-8-2-5-11-20(17)26(21)24;2*17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;1-6(10)13-8-5-3-2-4-7(8)9(11)12;8-6-4-2-1-3-5(6)7(9)10;;;/h2-13,23H,14-16H2,1H3;1-12,21,27H,13-15H2;2*1-8,15H,9-10H2,(H2,17,18);2-5H,1H3,(H,11,12);1-4,8H,(H,9,10);3*1H4
• InChIKey: AJJWHHLDFNIXPP-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 316.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1643.95
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane?

The IUPAC name of 2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane (CID 157133884) is 2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane.

What is the SMILES notation for 2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane?

The canonical SMILES for 2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane is C.C.C.CC(=O)Oc1ccccc1C(=O)CC1=NCC2c3ccccc3Cc3ccccc3N12.CC(=O)Oc1ccccc1C(=O)O.NC1=NCC2c3ccccc3Cc3ccccc3N12.NC1=NCC2c3ccccc3Cc3ccccc3N12.O=C(CC1=NCC2c3ccccc3Cc3ccccc3N12)c1ccccc1O.O=C(O)c1ccccc1O.

What is the InChIKey of 2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane?

The InChIKey is AJJWHHLDFNIXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3.C24H20N2O2.2C16H15N3.C9H8O4.C7H6O3.3CH4/c1-17(29)31-25-13-7-5-11-21(25)24(30)15-26-27-16-23-20-10-4-2-8-18(20)14-19-9-3-6-12-22(19)28(23)26;27-22-12-6-4-10-19(22)23(28)14-24-25-15-21-18-9-3-1-7-16(18)13-17-8-2-5-11-20(17)26(21)24;2*17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;1-6(10)13-8-5-3-2-4-7(8)9(11)12;8-6-4-2-1-3-5(6)7(9)10;;;/h2-13,23H,14-16H2,1H3;1-12,21,27H,13-15H2;2*1-8,15H,9-10H2,(H2,17,18);2-5H,1H3,(H,11,12);1-4,8H,(H,9,10);3*1H4.

What are the key properties of 2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane?

2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane has a molecular weight of 1643.95 g/mol, XLogP of 18.52, 10 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane is sourced from PubChem (CID 157133884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).