5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C30H20Br2O7 — CID 102160110

IUPAC5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(OCc1cc(CBr)cc(CBr)c1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C30H20Br2O7/c31-13-16-7-17(14-32)9-18(8-16)15-38-30(37)19-1-4-22(25(10-19)29(35)36)28-23-5-2-20(33)11-26(23)39-27-12-21(34)3-6-24(27)28/h1-12,33H,13-15H2,(H,35,36)
InChIKeyCLGOOEGMBADBQT-UHFFFAOYSA-N
MW652.29 g/mol
LogP7.12
Rot. Bonds7

About 5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 102160110) has the molecular formula C30H20Br2O7 and a molecular weight of 652.29 g/mol. Its IUPAC name is 5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID102160110
Molecular FormulaC30H20Br2O7
Molecular Weight652.29 g/mol
Exact Mass649.96
IUPAC Name5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(OCc1cc(CBr)cc(CBr)c1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C30H20Br2O7/c31-13-16-7-17(14-32)9-18(8-16)15-38-30(37)19-1-4-22(25(10-19)29(35)36)28-23-5-2-20(33)11-26(23)39-27-12-21(34)3-6-24(27)28/h1-12,33H,13-15H2,(H,35,36)
InChIKeyCLGOOEGMBADBQT-UHFFFAOYSA-N
XLogP7.12
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.29
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid
CID 58446078
5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 159496593
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 91827751
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
CID 20793710

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 102160110) is 5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(OCc1cc(CBr)cc(CBr)c1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is CLGOOEGMBADBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Br2O7/c31-13-16-7-17(14-32)9-18(8-16)15-38-30(37)19-1-4-22(25(10-19)29(35)36)28-23-5-2-20(33)11-26(23)39-27-12-21(34)3-6-24(27)28/h1-12,33H,13-15H2,(H,35,36).
What are the key properties of 5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 652.29 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 102160110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).