3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid

C47H36Cl2N4O8 — CID 59180810

IUPAC3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid
SMILESCC/N=c1\ccc2c(-c3c(Cl)c(C(=O)NCC(=O)NCc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4)cc(Cl)c3C(=O)O)c3ccc(NCC)cc3oc-2c1
InChIInChI=1S/C47H36Cl2N4O8/c1-3-50-26-9-13-32-36(17-26)60-37-18-27(51-4-2)10-14-33(37)42(32)44-43(47(58)59)35(48)21-34(45(44)49)46(57)53-23-40(56)52-22-24-5-7-25(8-6-24)41-30-15-11-28(54)19-38(30)61-39-20-29(55)12-16-31(39)41/h5-21,50,54H,3-4,22-23H2,1-2H3,(H,52,56)(H,53,57)(H,58,59)/b51-27+
InChIKeyRKTJXRLHCPCDNL-UCXVKNHOSA-N
MW855.73 g/mol
LogP9.19
Rot. Bonds11

About 3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid

3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid (PubChem CID 59180810) has the molecular formula C47H36Cl2N4O8 and a molecular weight of 855.73 g/mol. Its IUPAC name is 3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid
PubChem CID59180810
Molecular FormulaC47H36Cl2N4O8
Molecular Weight855.73 g/mol
Exact Mass854.19
IUPAC Name3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid
SMILESCC/N=c1\ccc2c(-c3c(Cl)c(C(=O)NCC(=O)NCc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4)cc(Cl)c3C(=O)O)c3ccc(NCC)cc3oc-2c1
InChIInChI=1S/C47H36Cl2N4O8/c1-3-50-26-9-13-32-36(17-26)60-37-18-27(51-4-2)10-14-33(37)42(32)44-43(47(58)59)35(48)21-34(45(44)49)46(57)53-23-40(56)52-22-24-5-7-25(8-6-24)41-30-15-11-28(54)19-38(30)61-39-20-29(55)12-16-31(39)41/h5-21,50,54H,3-4,22-23H2,1-2H3,(H,52,56)(H,53,57)(H,58,59)/b51-27+
InChIKeyRKTJXRLHCPCDNL-UCXVKNHOSA-N
XLogP9.19
TPSA183.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.73
LogP ≤ 59.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

[6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium
CID 59180824
3,6-dichloro-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid
CID 88588819
carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
CID 160819576
2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid
CID 89386259
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid
CID 123501817
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 144746725
2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate
CID 170847356
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
CID 11467281

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid?
The IUPAC name of 3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid (CID 59180810) is 3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid?
The canonical SMILES for 3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid is CC/N=c1\ccc2c(-c3c(Cl)c(C(=O)NCC(=O)NCc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4)cc(Cl)c3C(=O)O)c3ccc(NCC)cc3oc-2c1.
What is the InChIKey of 3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid?
The InChIKey is RKTJXRLHCPCDNL-UCXVKNHOSA-N. The full InChI is InChI=1S/C47H36Cl2N4O8/c1-3-50-26-9-13-32-36(17-26)60-37-18-27(51-4-2)10-14-33(37)42(32)44-43(47(58)59)35(48)21-34(45(44)49)46(57)53-23-40(56)52-22-24-5-7-25(8-6-24)41-30-15-11-28(54)19-38(30)61-39-20-29(55)12-16-31(39)41/h5-21,50,54H,3-4,22-23H2,1-2H3,(H,52,56)(H,53,57)(H,58,59)/b51-27+.
What are the key properties of 3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid?
3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid has a molecular weight of 855.73 g/mol, XLogP of 9.19, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 59180810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).