4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid

C37H22N2O8 — CID 59979965

IUPAC4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(Oc3ccc(C(=O)O)cc3)c3[nH]c(=O)c(C(=O)c4ccccc4)c4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C37H22N2O8/c40-33(19-6-2-1-3-7-19)31-28-24-8-4-5-9-25(24)34(41)29-26(38-22-14-10-20(11-15-22)36(43)44)18-27(32(30(28)29)39-35(31)42)47-23-16-12-21(13-17-23)37(45)46/h1-18,38H,(H,39,42)(H,43,44)(H,45,46)
InChIKeyUAFSFRALLQTAMJ-UHFFFAOYSA-N
MW622.59 g/mol
LogP6.90
Rot. Bonds8

About 4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid

4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid (PubChem CID 59979965) has the molecular formula C37H22N2O8 and a molecular weight of 622.59 g/mol. Its IUPAC name is 4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid
PubChem CID59979965
Molecular FormulaC37H22N2O8
Molecular Weight622.59 g/mol
Exact Mass622.14
IUPAC Name4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(Oc3ccc(C(=O)O)cc3)c3[nH]c(=O)c(C(=O)c4ccccc4)c4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C37H22N2O8/c40-33(19-6-2-1-3-7-19)31-28-24-8-4-5-9-25(24)34(41)29-26(38-22-14-10-20(11-15-22)36(43)44)18-27(32(30(28)29)39-35(31)42)47-23-16-12-21(13-17-23)37(45)46/h1-18,38H,(H,39,42)(H,43,44)(H,45,46)
InChIKeyUAFSFRALLQTAMJ-UHFFFAOYSA-N
XLogP6.90
TPSA162.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.59
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze 4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid with MolForge

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Related Compounds

sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate
CID 59979959
2-[[16-benzoyl-8,15-dioxo-12-(4-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 88891548
2-[[16-benzoyl-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate
CID 137444266
4-[[16-benzoyl-12-[2-methyl-4-(2-methylbutan-2-yl)-6-(trioxidanylsulfanyl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid
CID 21022908
16-benzoyl-12-(3-methyl-4-octylphenoxy)-10-(2,3,6-trimethylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 59685782
10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 21039466
4-[(16-ethoxycarbonyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzoic acid
CID 58883599
1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 157351834
ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
CID 5484964
5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid
CID 123747525
4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[8,15-dioxo-16-(3-sulfobenzoyl)-12-[2-sulfo-4-(4-sulfophenyl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-1,3-disulfonic acid
CID 89029472
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303

Frequently Asked Questions

What is the IUPAC name of 4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid?
The IUPAC name of 4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid (CID 59979965) is 4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid?
The canonical SMILES for 4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2cc(Oc3ccc(C(=O)O)cc3)c3[nH]c(=O)c(C(=O)c4ccccc4)c4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid?
The InChIKey is UAFSFRALLQTAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N2O8/c40-33(19-6-2-1-3-7-19)31-28-24-8-4-5-9-25(24)34(41)29-26(38-22-14-10-20(11-15-22)36(43)44)18-27(32(30(28)29)39-35(31)42)47-23-16-12-21(13-17-23)37(45)46/h1-18,38H,(H,39,42)(H,43,44)(H,45,46).
What are the key properties of 4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid?
4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid has a molecular weight of 622.59 g/mol, XLogP of 6.90, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[16-benzoyl-12-(4-carboxyphenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzoic acid is sourced from PubChem (CID 59979965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).