dimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate

C40H32N8O14 — CID 102343334

IUPACdimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate
SMILESCOC(=O)c1cc2c(OCC(=O)Nc3ccccc3)c(c1)Oc1nc(OC)nc(n1)Oc1cc(C(=O)OC)cc(c1OCC(=O)Nc1ccccc1)Oc1nc(OC)nc(n1)O2
InChIInChI=1S/C40H32N8O14/c1-53-33(51)21-15-25-31(57-19-29(49)41-23-11-7-5-8-12-23)26(16-21)60-38-44-36(56-4)46-40(48-38)62-28-18-22(34(52)54-2)17-27(61-39-45-35(55-3)43-37(47-39)59-25)32(28)58-20-30(50)42-24-13-9-6-10-14-24/h5-18H,19-20H2,1-4H3,(H,41,49)(H,42,50)
InChIKeyUFAOHYPQGFXMSR-UHFFFAOYSA-N
MW848.74 g/mol
LogP5.16
Rot. Bonds12

About dimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate

dimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate (PubChem CID 102343334) has the molecular formula C40H32N8O14 and a molecular weight of 848.74 g/mol. Its IUPAC name is dimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate.

Molecular Properties

Compound Namedimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate
PubChem CID102343334
Molecular FormulaC40H32N8O14
Molecular Weight848.74 g/mol
Exact Mass848.20
IUPAC Namedimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate
SMILESCOC(=O)c1cc2c(OCC(=O)Nc3ccccc3)c(c1)Oc1nc(OC)nc(n1)Oc1cc(C(=O)OC)cc(c1OCC(=O)Nc1ccccc1)Oc1nc(OC)nc(n1)O2
InChIInChI=1S/C40H32N8O14/c1-53-33(51)21-15-25-31(57-19-29(49)41-23-11-7-5-8-12-23)26(16-21)60-38-44-36(56-4)46-40(48-38)62-28-18-22(34(52)54-2)17-27(61-39-45-35(55-3)43-37(47-39)59-25)32(28)58-20-30(50)42-24-13-9-6-10-14-24/h5-18H,19-20H2,1-4H3,(H,41,49)(H,42,50)
InChIKeyUFAOHYPQGFXMSR-UHFFFAOYSA-N
XLogP5.16
TPSA261.98 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.74
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze dimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate with MolForge

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Related Compounds

dimethyl 5,17-dimethoxy-25,27-bis(phenylmethoxy)-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate
CID 57337371
methyl 4-[[2-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]benzoate
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methyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53112938
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
N-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231339
methyl 3-[[2-(4-benzoylphenoxy)acetyl]amino]benzoate
CID 2592757
2-[(6-chloro-4-methyl-2-pyridinyl)oxy]-N-phenylacetamide
CID 139386200
(2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557961
5-[[2-(2-methoxyphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid
CID 880340
dimethyl 5-[[2-(2-acetamidophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7867251
methyl 4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]benzoate
CID 7950516
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857

Frequently Asked Questions

What is the IUPAC name of dimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate?
The IUPAC name of dimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate (CID 102343334) is dimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate.
What is the SMILES notation for dimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate?
The canonical SMILES for dimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate is COC(=O)c1cc2c(OCC(=O)Nc3ccccc3)c(c1)Oc1nc(OC)nc(n1)Oc1cc(C(=O)OC)cc(c1OCC(=O)Nc1ccccc1)Oc1nc(OC)nc(n1)O2.
What is the InChIKey of dimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate?
The InChIKey is UFAOHYPQGFXMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N8O14/c1-53-33(51)21-15-25-31(57-19-29(49)41-23-11-7-5-8-12-23)26(16-21)60-38-44-36(56-4)46-40(48-38)62-28-18-22(34(52)54-2)17-27(61-39-45-35(55-3)43-37(47-39)59-25)32(28)58-20-30(50)42-24-13-9-6-10-14-24/h5-18H,19-20H2,1-4H3,(H,41,49)(H,42,50).
What are the key properties of dimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate?
dimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate has a molecular weight of 848.74 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 25,27-bis(2-anilino-2-oxoethoxy)-5,17-dimethoxy-2,8,14,20-tetraoxa-4,6,16,18,26,28-hexazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-11,23-dicarboxylate is sourced from PubChem (CID 102343334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).