methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate

C31H35BrO3 — CID 102145635

IUPACmethyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(C)(C)C)cc3c2Oc2c(Br)cc(C(C)(C)C)cc2C3(C)C)cc1
InChIInChI=1S/C31H35BrO3/c1-29(2,3)20-14-22(18-10-12-19(13-11-18)28(33)34-9)26-23(15-20)31(7,8)24-16-21(30(4,5)6)17-25(32)27(24)35-26/h10-17H,1-9H3
InChIKeyNQYDSDAOFZCJFR-UHFFFAOYSA-N
MW535.52 g/mol
LogP8.93
Rot. Bonds2

About methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate

methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate (PubChem CID 102145635) has the molecular formula C31H35BrO3 and a molecular weight of 535.52 g/mol. Its IUPAC name is methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate
PubChem CID102145635
Molecular FormulaC31H35BrO3
Molecular Weight535.52 g/mol
Exact Mass534.18
IUPAC Namemethyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(C)(C)C)cc3c2Oc2c(Br)cc(C(C)(C)C)cc2C3(C)C)cc1
InChIInChI=1S/C31H35BrO3/c1-29(2,3)20-14-22(18-10-12-19(13-11-18)28(33)34-9)26-23(15-20)31(7,8)24-16-21(30(4,5)6)17-25(32)27(24)35-26/h10-17H,1-9H3
InChIKeyNQYDSDAOFZCJFR-UHFFFAOYSA-N
XLogP8.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate with MolForge

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Related Compounds

methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate
CID 71747766
methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 71745614
methyl 4-[[4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
CID 71745793
4-[2,7-ditert-butyl-5-[3-tert-butyl-5-[[(1R,2R)-2-[[3-tert-butyl-5-[2,7-ditert-butyl-5-(4-carboxyphenyl)-9,9-dimethylxanthen-4-yl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-9,9-dimethylxanthen-4-yl]benzoic acid
CID 136783393
methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate
CID 71745232
2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene
CID 58986909
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
2,7-ditert-butyl-4-[4-[4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-9,9-dimethylfluorene
CID 58986985
methyl 4-(4-bromo-3-carbamoylphenyl)benzoate
CID 170794910
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644
methyl 4-(2,5-dimethylfuran-3-yl)benzoate
CID 102481720
dimethyl 9,9-dimethylxanthene-2,6-dicarboxylate
CID 10711221

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate?
The IUPAC name of methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate (CID 102145635) is methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate.
What is the SMILES notation for methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate?
The canonical SMILES for methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate is COC(=O)c1ccc(-c2cc(C(C)(C)C)cc3c2Oc2c(Br)cc(C(C)(C)C)cc2C3(C)C)cc1.
What is the InChIKey of methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate?
The InChIKey is NQYDSDAOFZCJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrO3/c1-29(2,3)20-14-22(18-10-12-19(13-11-18)28(33)34-9)26-23(15-20)31(7,8)24-16-21(30(4,5)6)17-25(32)27(24)35-26/h10-17H,1-9H3.
What are the key properties of methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate?
methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate has a molecular weight of 535.52 g/mol, XLogP of 8.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate is sourced from PubChem (CID 102145635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).