(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid

C13H15BrO4 — CID 19618045

IUPAC(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(Br)c1OC(C)C
InChIInChI=1S/C13H15BrO4/c1-8(2)18-13-10(14)6-9(4-5-12(15)16)7-11(13)17-3/h4-8H,1-3H3,(H,15,16)/b5-4+
InChIKeyVFHGBHVZPKAHAH-SNAWJCMRSA-N
MW315.16 g/mol
LogP3.34
Rot. Bonds5

About (E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid

(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid (PubChem CID 19618045) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
PubChem CID19618045
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(Br)c1OC(C)C
InChIInChI=1S/C13H15BrO4/c1-8(2)18-13-10(14)6-9(4-5-12(15)16)7-11(13)17-3/h4-8H,1-3H3,(H,15,16)/b5-4+
InChIKeyVFHGBHVZPKAHAH-SNAWJCMRSA-N
XLogP3.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
(E)-3-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43622823
2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid
CID 76914316
(NZ)-N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 5398997
3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034145
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid
CID 77013702
2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid
CID 4763755
(E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19619468
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid (CID 19618045) is (E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(Br)c1OC(C)C.
What is the InChIKey of (E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid?
The InChIKey is VFHGBHVZPKAHAH-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-8(2)18-13-10(14)6-9(4-5-12(15)16)7-11(13)17-3/h4-8H,1-3H3,(H,15,16)/b5-4+.
What are the key properties of (E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid?
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid has a molecular weight of 315.16 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 19618045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).