3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid

C17H14BrClO4 — CID 20990656

IUPAC3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C17H14BrClO4/c1-22-15-9-12(4-7-16(20)21)8-14(19)17(15)23-10-11-2-5-13(18)6-3-11/h2-9H,10H2,1H3,(H,20,21)
InChIKeyNDMAGYHTTQASJA-UHFFFAOYSA-N
MW397.65 g/mol
LogP4.79
Rot. Bonds6

About 3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid

3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 20990656) has the molecular formula C17H14BrClO4 and a molecular weight of 397.65 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
PubChem CID20990656
Molecular FormulaC17H14BrClO4
Molecular Weight397.65 g/mol
Exact Mass395.98
IUPAC Name3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C17H14BrClO4/c1-22-15-9-12(4-7-16(20)21)8-14(19)17(15)23-10-11-2-5-13(18)6-3-11/h2-9H,10H2,1H3,(H,20,21)
InChIKeyNDMAGYHTTQASJA-UHFFFAOYSA-N
XLogP4.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.65
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[(4-bromophenyl)methoxy]-3-chloro-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

methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate
CID 91685278
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
CID 91686076
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6283710
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 91685081
4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 19618021
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enehydrazide
CID 91684963
3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4687135
(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 134612729

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid (CID 20990656) is 3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(Cl)c1OCc1ccc(Br)cc1.
What is the InChIKey of 3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is NDMAGYHTTQASJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClO4/c1-22-15-9-12(4-7-16(20)21)8-14(19)17(15)23-10-11-2-5-13(18)6-3-11/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid?
3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 397.65 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 20990656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).