methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate

C18H16BrClO4 — CID 91685278

IUPACmethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C18H16BrClO4/c1-22-16-10-13(5-8-17(21)23-2)9-15(20)18(16)24-11-12-3-6-14(19)7-4-12/h3-10H,11H2,1-2H3/b8-5+
InChIKeyKQCRVJXGMNBEDO-VMPITWQZSA-N
MW411.68 g/mol
LogP4.88
Rot. Bonds6

About methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate

methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate (PubChem CID 91685278) has the molecular formula C18H16BrClO4 and a molecular weight of 411.68 g/mol. Its IUPAC name is methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate
PubChem CID91685278
Molecular FormulaC18H16BrClO4
Molecular Weight411.68 g/mol
Exact Mass409.99
IUPAC Namemethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C18H16BrClO4/c1-22-16-10-13(5-8-17(21)23-2)9-15(20)18(16)24-11-12-3-6-14(19)7-4-12/h3-10H,11H2,1-2H3/b8-5+
InChIKeyKQCRVJXGMNBEDO-VMPITWQZSA-N
XLogP4.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.68
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate 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
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639
methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91686132
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 91685081
prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684945
(E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enehydrazide
CID 91684963
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
CID 91686076
1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate
CID 91685221
methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
CID 91686164

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate (CID 91685278) is methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate is COC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate?
The InChIKey is KQCRVJXGMNBEDO-VMPITWQZSA-N. The full InChI is InChI=1S/C18H16BrClO4/c1-22-16-10-13(5-8-17(21)23-2)9-15(20)18(16)24-11-12-3-6-14(19)7-4-12/h3-10H,11H2,1-2H3/b8-5+.
What are the key properties of methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate?
methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate has a molecular weight of 411.68 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 91685278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).