2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

C42H30Cl2N4O5 — CID 58391949

IUPAC2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESCc1ccc2c(Cl)ccc(NCc3c4oc5c(CNc6ccc(Cl)c7ccc(C)nc67)c(O)ccc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1
InChIInChI=1S/C42H30Cl2N4O5/c1-21-7-9-25-31(43)13-15-33(38(25)47-21)45-19-29-35(49)17-11-27-37(23-5-3-4-6-24(23)42(51)52)28-12-18-36(50)30(41(28)53-40(27)29)20-46-34-16-14-32(44)26-10-8-22(2)48-39(26)34/h3-18,45-46,49H,19-20H2,1-2H3,(H,51,52)
InChIKeyTZMQGVAOWPHNIQ-UHFFFAOYSA-N
MW741.63 g/mol
LogP10.21
Rot. Bonds8

About 2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 58391949) has the molecular formula C42H30Cl2N4O5 and a molecular weight of 741.63 g/mol. Its IUPAC name is 2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
PubChem CID58391949
Molecular FormulaC42H30Cl2N4O5
Molecular Weight741.63 g/mol
Exact Mass740.16
IUPAC Name2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESCc1ccc2c(Cl)ccc(NCc3c4oc5c(CNc6ccc(Cl)c7ccc(C)nc67)c(O)ccc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1
InChIInChI=1S/C42H30Cl2N4O5/c1-21-7-9-25-31(43)13-15-33(38(25)47-21)45-19-29-35(49)17-11-27-37(23-5-3-4-6-24(23)42(51)52)28-12-18-36(50)30(41(28)53-40(27)29)20-46-34-16-14-32(44)26-10-8-22(2)48-39(26)34/h3-18,45-46,49H,19-20H2,1-2H3,(H,51,52)
InChIKeyTZMQGVAOWPHNIQ-UHFFFAOYSA-N
XLogP10.21
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.63
LogP ≤ 510.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 58391949) is 2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is Cc1ccc2c(Cl)ccc(NCc3c4oc5c(CNc6ccc(Cl)c7ccc(C)nc67)c(O)ccc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c2n1.
What is the InChIKey of 2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is TZMQGVAOWPHNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30Cl2N4O5/c1-21-7-9-25-31(43)13-15-33(38(25)47-21)45-19-29-35(49)17-11-27-37(23-5-3-4-6-24(23)42(51)52)28-12-18-36(50)30(41(28)53-40(27)29)20-46-34-16-14-32(44)26-10-8-22(2)48-39(26)34/h3-18,45-46,49H,19-20H2,1-2H3,(H,51,52).
What are the key properties of 2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 741.63 g/mol, XLogP of 10.21, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 58391949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).