5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid

C19H18BrNO4 — CID 84552067

IUPAC5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(C)c(/C=C/C(=O)Nc2ccc(Br)cc2C(=O)O)c(C)c1
InChIInChI=1S/C19H18BrNO4/c1-11-8-14(25-3)9-12(2)15(11)5-7-18(22)21-17-6-4-13(20)10-16(17)19(23)24/h4-10H,1-3H3,(H,21,22)(H,23,24)/b7-5+
InChIKeyCTLSZROLKYLIJY-FNORWQNLSA-N
MW404.26 g/mol
LogP4.42
Rot. Bonds5

About 5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid

5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 84552067) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is 5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID84552067
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(C)c(/C=C/C(=O)Nc2ccc(Br)cc2C(=O)O)c(C)c1
InChIInChI=1S/C19H18BrNO4/c1-11-8-14(25-3)9-12(2)15(11)5-7-18(22)21-17-6-4-13(20)10-16(17)19(23)24/h4-10H,1-3H3,(H,21,22)(H,23,24)/b7-5+
InChIKeyCTLSZROLKYLIJY-FNORWQNLSA-N
XLogP4.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-bromo-2-methylphenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84552238
(E)-N-(2,4-dimethoxyphenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84552012
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
methyl 5-bromo-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19168701
(E)-N-(4-anilinophenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84552036
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84551986
(E)-N-(4-bromo-2-chlorophenyl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26705873
5-bromo-2-(prop-2-enoylamino)benzoic acid
CID 62072766
5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene
CID 142865861
(E)-N-(2-butan-2-ylphenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84552099
(E)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84552041
methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 5090353

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid (CID 84552067) is 5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid is COc1cc(C)c(/C=C/C(=O)Nc2ccc(Br)cc2C(=O)O)c(C)c1.
What is the InChIKey of 5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is CTLSZROLKYLIJY-FNORWQNLSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-11-8-14(25-3)9-12(2)15(11)5-7-18(22)21-17-6-4-13(20)10-16(17)19(23)24/h4-10H,1-3H3,(H,21,22)(H,23,24)/b7-5+.
What are the key properties of 5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid?
5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 404.26 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 84552067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).