(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid

C15H19BrO4 — CID 43622828

IUPAC(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(Br)c1OCCC(C)C
InChIInChI=1S/C15H19BrO4/c1-10(2)6-7-20-15-12(16)8-11(4-5-14(17)18)9-13(15)19-3/h4-5,8-10H,6-7H2,1-3H3,(H,17,18)/b5-4+
InChIKeyXGQRWQSZFUMDJU-SNAWJCMRSA-N
MW343.22 g/mol
LogP3.98
Rot. Bonds7

About (E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid

(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid (PubChem CID 43622828) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
PubChem CID43622828
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Name(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(Br)c1OCCC(C)C
InChIInChI=1S/C15H19BrO4/c1-10(2)6-7-20-15-12(16)8-11(4-5-14(17)18)9-13(15)19-3/h4-5,8-10H,6-7H2,1-3H3,(H,17,18)/b5-4+
InChIKeyXGQRWQSZFUMDJU-SNAWJCMRSA-N
XLogP3.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034145
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
(E)-3-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43622823
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342
(E)-3-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069
(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 134612729
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160
(E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate
CID 7832383
3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 171146647

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid (CID 43622828) is (E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(Br)c1OCCC(C)C.
What is the InChIKey of (E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid?
The InChIKey is XGQRWQSZFUMDJU-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-10(2)6-7-20-15-12(16)8-11(4-5-14(17)18)9-13(15)19-3/h4-5,8-10H,6-7H2,1-3H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.98, 7 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-(3-methylbutoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 43622828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).