(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid

C17H15BrO3 — CID 42311469

IUPAC(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cccc(COc2ccc(Br)cc2/C=C/C(=O)O)c1
InChIInChI=1S/C17H15BrO3/c1-12-3-2-4-13(9-12)11-21-16-7-6-15(18)10-14(16)5-8-17(19)20/h2-10H,11H2,1H3,(H,19,20)/b8-5+
InChIKeyUCTDMRVWNJGVEQ-VMPITWQZSA-N
MW347.21 g/mol
LogP4.43
Rot. Bonds5

About (E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 42311469) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID42311469
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cccc(COc2ccc(Br)cc2/C=C/C(=O)O)c1
InChIInChI=1S/C17H15BrO3/c1-12-3-2-4-13(9-12)11-21-16-7-6-15(18)10-14(16)5-8-17(19)20/h2-10H,11H2,1H3,(H,19,20)/b8-5+
InChIKeyUCTDMRVWNJGVEQ-VMPITWQZSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20991576
(E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 104799304
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
(Z)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42309429
2-[(5E)-5-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126143805
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid
CID 102535240
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
CID 127047361
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 42311469) is (E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid is Cc1cccc(COc2ccc(Br)cc2/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is UCTDMRVWNJGVEQ-VMPITWQZSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-12-3-2-4-13(9-12)11-21-16-7-6-15(18)10-14(16)5-8-17(19)20/h2-10H,11H2,1H3,(H,19,20)/b8-5+.
What are the key properties of (E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 347.21 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 42311469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).