(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid

C16H11Br2ClO3 — CID 91686076

IUPAC(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C16H11Br2ClO3/c17-12-4-1-10(2-5-12)9-22-16-13(18)7-11(8-14(16)19)3-6-15(20)21/h1-8H,9H2,(H,20,21)/b6-3+
InChIKeyFAYSJKOPUZCYFU-ZZXKWVIFSA-N
MW446.52 g/mol
LogP5.54
Rot. Bonds5

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

(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid (PubChem CID 91686076) has the molecular formula C16H11Br2ClO3 and a molecular weight of 446.52 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
PubChem CID91686076
Molecular FormulaC16H11Br2ClO3
Molecular Weight446.52 g/mol
Exact Mass443.88
IUPAC Name(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C16H11Br2ClO3/c17-12-4-1-10(2-5-12)9-22-16-13(18)7-11(8-14(16)19)3-6-15(20)21/h1-8H,9H2,(H,20,21)/b6-3+
InChIKeyFAYSJKOPUZCYFU-ZZXKWVIFSA-N
XLogP5.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]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-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 20990656
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6283710
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4687135
3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 171137566
(E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91686134
methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91686132
methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate
CID 91685278
3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorobenzoyl chloride
CID 91685943
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639
4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 19618021

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid (CID 91686076) is (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(Br)c1.
What is the InChIKey of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid?
The InChIKey is FAYSJKOPUZCYFU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H11Br2ClO3/c17-12-4-1-10(2-5-12)9-22-16-13(18)7-11(8-14(16)19)3-6-15(20)21/h1-8H,9H2,(H,20,21)/b6-3+.
What are the key properties of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid?
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid has a molecular weight of 446.52 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 91686076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).