3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid

C19H18BrNO5 — CID 108767707

IUPAC3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESCOc1cc(/C=C/C(=O)NCc2cccc(C(=O)O)c2)cc(Br)c1OC
InChIInChI=1S/C19H18BrNO5/c1-25-16-10-12(9-15(20)18(16)26-2)6-7-17(22)21-11-13-4-3-5-14(8-13)19(23)24/h3-10H,11H2,1-2H3,(H,21,22)(H,23,24)/b7-6+
InChIKeyVPJWQRUIZKRAMN-VOTSOKGWSA-N
MW420.26 g/mol
LogP3.49
Rot. Bonds7

About 3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid

3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid (PubChem CID 108767707) has the molecular formula C19H18BrNO5 and a molecular weight of 420.26 g/mol. Its IUPAC name is 3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
PubChem CID108767707
Molecular FormulaC19H18BrNO5
Molecular Weight420.26 g/mol
Exact Mass419.04
IUPAC Name3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESCOc1cc(/C=C/C(=O)NCc2cccc(C(=O)O)c2)cc(Br)c1OC
InChIInChI=1S/C19H18BrNO5/c1-25-16-10-12(9-15(20)18(16)26-2)6-7-17(22)21-11-13-4-3-5-14(8-13)19(23)24/h3-10H,11H2,1-2H3,(H,21,22)(H,23,24)/b7-6+
InChIKeyVPJWQRUIZKRAMN-VOTSOKGWSA-N
XLogP3.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767692
3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 102534682
3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767687
3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 84761715
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide
CID 19201355
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 19201958
propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682877
3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 60893874
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid
CID 108767636
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid (CID 108767707) is 3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid is COc1cc(/C=C/C(=O)NCc2cccc(C(=O)O)c2)cc(Br)c1OC.
What is the InChIKey of 3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The InChIKey is VPJWQRUIZKRAMN-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H18BrNO5/c1-25-16-10-12(9-15(20)18(16)26-2)6-7-17(22)21-11-13-4-3-5-14(8-13)19(23)24/h3-10H,11H2,1-2H3,(H,21,22)(H,23,24)/b7-6+.
What are the key properties of 3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid has a molecular weight of 420.26 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108767707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).