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

C46H33Cl2N3O8 — CID 88588819

IUPAC3,6-dichloro-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1c(Cl)c(C(=O)NCC(=O)NCc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2)cc(Cl)c1C(=O)O
InChIInChI=1S/C46H33Cl2N3O8/c1-23-4-12-31-35(16-23)58-36-17-26(51(2)3)9-13-32(36)41(31)43-42(46(56)57)34(47)20-33(44(43)48)45(55)50-22-39(54)49-21-24-5-7-25(8-6-24)40-29-14-10-27(52)18-37(29)59-38-19-28(53)11-15-30(38)40/h4-20,52H,1,21-22H2,2-3H3,(H,49,54)(H,50,55)(H,56,57)
InChIKeyGJYCFGAMJICHHM-UHFFFAOYSA-N
MW826.69 g/mol
LogP7.15
Rot. Bonds9

About 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

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 (PubChem CID 88588819) has the molecular formula C46H33Cl2N3O8 and a molecular weight of 826.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,6-dichloro-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid
PubChem CID88588819
Molecular FormulaC46H33Cl2N3O8
Molecular Weight826.69 g/mol
Exact Mass825.16
IUPAC Name3,6-dichloro-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1c(Cl)c(C(=O)NCC(=O)NCc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2)cc(Cl)c1C(=O)O
InChIInChI=1S/C46H33Cl2N3O8/c1-23-4-12-31-35(16-23)58-36-17-26(51(2)3)9-13-32(36)41(31)43-42(46(56)57)34(47)20-33(44(43)48)45(55)50-22-39(54)49-21-24-5-7-25(8-6-24)40-29-14-10-27(52)18-37(29)59-38-19-28(53)11-15-30(38)40/h4-20,52H,1,21-22H2,2-3H3,(H,49,54)(H,50,55)(H,56,57)
InChIKeyGJYCFGAMJICHHM-UHFFFAOYSA-N
XLogP7.15
TPSA158.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.69
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1c(Cl)c(C(=O)NCC(=O)NCc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2)cc(Cl)c1C(=O)O.
What is the InChIKey of 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?
The InChIKey is GJYCFGAMJICHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33Cl2N3O8/c1-23-4-12-31-35(16-23)58-36-17-26(51(2)3)9-13-32(36)41(31)43-42(46(56)57)34(47)20-33(44(43)48)45(55)50-22-39(54)49-21-24-5-7-25(8-6-24)40-29-14-10-27(52)18-37(29)59-38-19-28(53)11-15-30(38)40/h4-20,52H,1,21-22H2,2-3H3,(H,49,54)(H,50,55)(H,56,57).
What are the key properties of 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?
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 has a molecular weight of 826.69 g/mol, XLogP of 7.15, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88588819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).