methyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate

C29H31BrO9 — CID 177152767

IUPACmethyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate
SMILESCOCOc1c(C)c(OC(=O)c2c(C)cc(OCc3ccccc3)cc2OC)c(Br)c(COC)c1C(=O)OC
InChIInChI=1S/C29H31BrO9/c1-17-12-20(37-14-19-10-8-7-9-11-19)13-22(35-5)23(17)29(32)39-27-18(2)26(38-16-34-4)24(28(31)36-6)21(15-33-3)25(27)30/h7-13H,14-16H2,1-6H3
InChIKeySVSFBDSKBKMQIH-UHFFFAOYSA-N
MW603.46 g/mol
LogP5.79
Rot. Bonds12

About methyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate

methyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate (PubChem CID 177152767) has the molecular formula C29H31BrO9 and a molecular weight of 603.46 g/mol. Its IUPAC name is methyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate
PubChem CID177152767
Molecular FormulaC29H31BrO9
Molecular Weight603.46 g/mol
Exact Mass602.12
IUPAC Namemethyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate
SMILESCOCOc1c(C)c(OC(=O)c2c(C)cc(OCc3ccccc3)cc2OC)c(Br)c(COC)c1C(=O)OC
InChIInChI=1S/C29H31BrO9/c1-17-12-20(37-14-19-10-8-7-9-11-19)13-22(35-5)23(17)29(32)39-27-18(2)26(38-16-34-4)24(28(31)36-6)21(15-33-3)25(27)30/h7-13H,14-16H2,1-6H3
InChIKeySVSFBDSKBKMQIH-UHFFFAOYSA-N
XLogP5.79
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.46
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate with MolForge

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Related Compounds

5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid
CID 177152971
methyl 2,4-bis(methoxymethoxy)-6-methylbenzoate
CID 59467126
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
2-bromo-1,3-dimethoxy-5-phenylmethoxybenzene
CID 11186357
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482
phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 58493299
[3-methoxy-2-(methoxymethoxy)phenyl]-(4-phenylmethoxyphenyl)methanone
CID 68911244
1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-2-phenylmethoxyethanone
CID 101440940
methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
(4-phenylmethoxyphenyl) 2,6-dimethoxybenzoate
CID 16644851
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate?
The IUPAC name of methyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate (CID 177152767) is methyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate.
What is the SMILES notation for methyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate?
The canonical SMILES for methyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate is COCOc1c(C)c(OC(=O)c2c(C)cc(OCc3ccccc3)cc2OC)c(Br)c(COC)c1C(=O)OC.
What is the InChIKey of methyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate?
The InChIKey is SVSFBDSKBKMQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrO9/c1-17-12-20(37-14-19-10-8-7-9-11-19)13-22(35-5)23(17)29(32)39-27-18(2)26(38-16-34-4)24(28(31)36-6)21(15-33-3)25(27)30/h7-13H,14-16H2,1-6H3.
What are the key properties of methyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate?
methyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate has a molecular weight of 603.46 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate is sourced from PubChem (CID 177152767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).