(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid

C17H13BrCl2O4 — CID 134612729

IUPAC(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H13BrCl2O4/c1-23-15-8-10(5-6-16(21)22)7-12(18)17(15)24-9-11-13(19)3-2-4-14(11)20/h2-8H,9H2,1H3,(H,21,22)/b6-5+
InChIKeySMQXPJFIFMLUEZ-AATRIKPKSA-N
MW432.10 g/mol
LogP5.44
Rot. Bonds6

About (E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid

(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 134612729) has the molecular formula C17H13BrCl2O4 and a molecular weight of 432.10 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
PubChem CID134612729
Molecular FormulaC17H13BrCl2O4
Molecular Weight432.10 g/mol
Exact Mass429.94
IUPAC Name(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H13BrCl2O4/c1-23-15-8-10(5-6-16(21)22)7-12(18)17(15)24-9-11-13(19)3-2-4-14(11)20/h2-8H,9H2,1H3,(H,21,22)/b6-5+
InChIKeySMQXPJFIFMLUEZ-AATRIKPKSA-N
XLogP5.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.10
LogP ≤ 55.44
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-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]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-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 3277836
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
CID 5009663
3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 20990656
ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
CID 6299739
(E)-3-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43622823
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984780
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid (CID 134612729) is (E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(Br)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of (E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is SMQXPJFIFMLUEZ-AATRIKPKSA-N. The full InChI is InChI=1S/C17H13BrCl2O4/c1-23-15-8-10(5-6-16(21)22)7-12(18)17(15)24-9-11-13(19)3-2-4-14(11)20/h2-8H,9H2,1H3,(H,21,22)/b6-5+.
What are the key properties of (E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 432.10 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 134612729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).