(3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate

C20H22BrNO7 — CID 58360139

IUPAC(3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate
SMILESCOc1cc(OC(=O)c2ccc(CO)c(NC(=O)C(C)Br)c2)cc(OC)c1OC
InChIInChI=1S/C20H22BrNO7/c1-11(21)19(24)22-15-7-12(5-6-13(15)10-23)20(25)29-14-8-16(26-2)18(28-4)17(9-14)27-3/h5-9,11,23H,10H2,1-4H3,(H,22,24)
InChIKeyXIHBAIRUAKUINR-UHFFFAOYSA-N
MW468.30 g/mol
LogP3.15
Rot. Bonds8

About (3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate

(3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate (PubChem CID 58360139) has the molecular formula C20H22BrNO7 and a molecular weight of 468.30 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate
PubChem CID58360139
Molecular FormulaC20H22BrNO7
Molecular Weight468.30 g/mol
Exact Mass467.06
IUPAC Name(3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate
SMILESCOc1cc(OC(=O)c2ccc(CO)c(NC(=O)C(C)Br)c2)cc(OC)c1OC
InChIInChI=1S/C20H22BrNO7/c1-11(21)19(24)22-15-7-12(5-6-13(15)10-23)20(25)29-14-8-16(26-2)18(28-4)17(9-14)27-3/h5-9,11,23H,10H2,1-4H3,(H,22,24)
InChIKeyXIHBAIRUAKUINR-UHFFFAOYSA-N
XLogP3.15
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoropropanoylamino)-4-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 58360079
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide
CID 118878020
(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002
N-[2-(hydroxymethyl)-5-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]phenyl]propanamide
CID 123370060
(3,4,5-trimethoxyphenyl) 2-methylbutanoate
CID 91873545
(3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate
CID 69175927
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
2-bromo-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 107902838
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone
CID 87613881
2-bromo-N-(3,4-dimethoxyphenyl)propanamide
CID 25219542

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate (CID 58360139) is (3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate is COc1cc(OC(=O)c2ccc(CO)c(NC(=O)C(C)Br)c2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate?
The InChIKey is XIHBAIRUAKUINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO7/c1-11(21)19(24)22-15-7-12(5-6-13(15)10-23)20(25)29-14-8-16(26-2)18(28-4)17(9-14)27-3/h5-9,11,23H,10H2,1-4H3,(H,22,24).
What are the key properties of (3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate?
(3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate has a molecular weight of 468.30 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) 3-(2-bromopropanoylamino)-4-(hydroxymethyl)benzoate is sourced from PubChem (CID 58360139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).