2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid

C19H18BrNO4 — CID 102535240

IUPAC2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid
SMILESCc1ccc(COc2ccc(Br)cc2/C=C/C(=O)NCC(=O)O)cc1
InChIInChI=1S/C19H18BrNO4/c1-13-2-4-14(5-3-13)12-25-17-8-7-16(20)10-15(17)6-9-18(22)21-11-19(23)24/h2-10H,11-12H2,1H3,(H,21,22)(H,23,24)/b9-6+
InChIKeyIMQDJBGSOZMNCO-RMKNXTFCSA-N
MW404.26 g/mol
LogP3.55
Rot. Bonds7

About 2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid

2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid (PubChem CID 102535240) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is 2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid
PubChem CID102535240
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid
SMILESCc1ccc(COc2ccc(Br)cc2/C=C/C(=O)NCC(=O)O)cc1
InChIInChI=1S/C19H18BrNO4/c1-13-2-4-14(5-3-13)12-25-17-8-7-16(20)10-15(17)6-9-18(22)21-11-19(23)24/h2-10H,11-12H2,1H3,(H,21,22)(H,23,24)/b9-6+
InChIKeyIMQDJBGSOZMNCO-RMKNXTFCSA-N
XLogP3.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.55
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

2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid
CID 131846401
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 8781214
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid
CID 43241711
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 78911973
(E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 134717207
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102534897
2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534978
methyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate
CID 102534935
3-(5-bromo-2-ethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 4096467
2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid
CID 79468601

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid (CID 102535240) is 2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid is Cc1ccc(COc2ccc(Br)cc2/C=C/C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid?
The InChIKey is IMQDJBGSOZMNCO-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-13-2-4-14(5-3-13)12-25-17-8-7-16(20)10-15(17)6-9-18(22)21-11-19(23)24/h2-10H,11-12H2,1H3,(H,21,22)(H,23,24)/b9-6+.
What are the key properties of 2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid?
2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid has a molecular weight of 404.26 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 102535240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).