2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid

C42H26Cl2N2O7 — CID 20648412

IUPAC2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid
SMILESCc1ccccc1-c1c(O)c(-c2cccnc2)cc2c(-c3c(Cl)c(C(=O)O)cc(Cl)c3C(O)O)c3c4ccccc4c(=O)c(-c4cccnc4)c-3oc12
InChIInChI=1S/C42H26Cl2N2O7/c1-20-8-2-3-11-23(20)33-38(48)26(21-9-6-14-45-18-21)16-27-31(35-34(42(51)52)29(43)17-28(36(35)44)41(49)50)32-24-12-4-5-13-25(24)37(47)30(40(32)53-39(27)33)22-10-7-15-46-19-22/h2-19,42,48,51-52H,1H3,(H,49,50)
InChIKeyUNPZGEHOTBZSIZ-UHFFFAOYSA-N
MW741.58 g/mol
LogP9.51
Rot. Bonds6

About 2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid

2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid (PubChem CID 20648412) has the molecular formula C42H26Cl2N2O7 and a molecular weight of 741.58 g/mol. Its IUPAC name is 2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid.

Molecular Properties

Compound Name2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid
PubChem CID20648412
Molecular FormulaC42H26Cl2N2O7
Molecular Weight741.58 g/mol
Exact Mass740.11
IUPAC Name2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid
SMILESCc1ccccc1-c1c(O)c(-c2cccnc2)cc2c(-c3c(Cl)c(C(=O)O)cc(Cl)c3C(O)O)c3c4ccccc4c(=O)c(-c4cccnc4)c-3oc12
InChIInChI=1S/C42H26Cl2N2O7/c1-20-8-2-3-11-23(20)33-38(48)26(21-9-6-14-45-18-21)16-27-31(35-34(42(51)52)29(43)17-28(36(35)44)41(49)50)32-24-12-4-5-13-25(24)37(47)30(40(32)53-39(27)33)22-10-7-15-46-19-22/h2-19,42,48,51-52H,1H3,(H,49,50)
InChIKeyUNPZGEHOTBZSIZ-UHFFFAOYSA-N
XLogP9.51
TPSA153.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.58
LogP ≤ 59.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid?
The IUPAC name of 2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid (CID 20648412) is 2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid.
What is the SMILES notation for 2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid?
The canonical SMILES for 2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid is Cc1ccccc1-c1c(O)c(-c2cccnc2)cc2c(-c3c(Cl)c(C(=O)O)cc(Cl)c3C(O)O)c3c4ccccc4c(=O)c(-c4cccnc4)c-3oc12.
What is the InChIKey of 2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid?
The InChIKey is UNPZGEHOTBZSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26Cl2N2O7/c1-20-8-2-3-11-23(20)33-38(48)26(21-9-6-14-45-18-21)16-27-31(35-34(42(51)52)29(43)17-28(36(35)44)41(49)50)32-24-12-4-5-13-25(24)37(47)30(40(32)53-39(27)33)22-10-7-15-46-19-22/h2-19,42,48,51-52H,1H3,(H,49,50).
What are the key properties of 2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid?
2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid has a molecular weight of 741.58 g/mol, XLogP of 9.51, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-(dihydroxymethyl)-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid is sourced from PubChem (CID 20648412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).