2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid

C40H20Cl4N2O10 — CID 172622804

IUPAC2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid
SMILESCOc1cc(N2C(=O)c3cc(Cl)c4c5c(Cl)cc6c7c(cc(Cl)c(c8c(Cl)cc(c3c48)C2=O)c75)C(=O)N(c2ccc(C(O)O)c(OC)c2)C6=O)ccc1C(=O)O
InChIInChI=1S/C40H20Cl4N2O10/c1-55-25-7-13(3-5-15(25)39(51)52)45-35(47)17-9-21(41)29-31-23(43)11-19-28-20(38(50)46(37(19)49)14-4-6-16(40(53)54)26(8-14)56-2)12-24(44)32(34(28)31)30-22(42)10-18(36(45)48)27(17)33(29)30/h3-12,39,51-52H,1-2H3,(H,53,54)
InChIKeyISFSDGMDHZNGBE-UHFFFAOYSA-N
MW830.42 g/mol
LogP8.65
Rot. Bonds6

About 2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid

2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid (PubChem CID 172622804) has the molecular formula C40H20Cl4N2O10 and a molecular weight of 830.42 g/mol. Its IUPAC name is 2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid
PubChem CID172622804
Molecular FormulaC40H20Cl4N2O10
Molecular Weight830.42 g/mol
Exact Mass827.99
IUPAC Name2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid
SMILESCOc1cc(N2C(=O)c3cc(Cl)c4c5c(Cl)cc6c7c(cc(Cl)c(c8c(Cl)cc(c3c48)C2=O)c75)C(=O)N(c2ccc(C(O)O)c(OC)c2)C6=O)ccc1C(=O)O
InChIInChI=1S/C40H20Cl4N2O10/c1-55-25-7-13(3-5-15(25)39(51)52)45-35(47)17-9-21(41)29-31-23(43)11-19-28-20(38(50)46(37(19)49)14-4-6-16(40(53)54)26(8-14)56-2)12-24(44)32(34(28)31)30-22(42)10-18(36(45)48)27(17)33(29)30/h3-12,39,51-52H,1-2H3,(H,53,54)
InChIKeyISFSDGMDHZNGBE-UHFFFAOYSA-N
XLogP8.65
TPSA170.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.42
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid with MolForge

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Related Compounds

[2-carboxy-5-[18-[4-carboxy-3-(trimethylazaniumyl)phenyl]-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]phenyl]-trimethylazanium
CID 172622803
4-(2-chlorophenyl)-2-methoxybenzoic acid
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4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid
CID 67368083
5,6-dichloro-2-(3,4,5-trimethoxyphenyl)isoindole-1,3-dione
CID 53231891
2-(3-methoxy-4-methylsulfanylphenyl)isoindole-1,3-dione
CID 168519200
2-methoxy-4-piperazin-1-ylbenzoic acid
CID 84699390
2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
CID 107209126
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxybenzoic acid
CID 71252082
propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 100933018
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid?
The IUPAC name of 2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid (CID 172622804) is 2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid is COc1cc(N2C(=O)c3cc(Cl)c4c5c(Cl)cc6c7c(cc(Cl)c(c8c(Cl)cc(c3c48)C2=O)c75)C(=O)N(c2ccc(C(O)O)c(OC)c2)C6=O)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid?
The InChIKey is ISFSDGMDHZNGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20Cl4N2O10/c1-55-25-7-13(3-5-15(25)39(51)52)45-35(47)17-9-21(41)29-31-23(43)11-19-28-20(38(50)46(37(19)49)14-4-6-16(40(53)54)26(8-14)56-2)12-24(44)32(34(28)31)30-22(42)10-18(36(45)48)27(17)33(29)30/h3-12,39,51-52H,1-2H3,(H,53,54).
What are the key properties of 2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid?
2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid has a molecular weight of 830.42 g/mol, XLogP of 8.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[11,14,22,26-tetrachloro-18-[4-(dihydroxymethyl)-3-methoxyphenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid is sourced from PubChem (CID 172622804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).