(E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid

C18H15Br2Cl2NO3 — CID 69011580

IUPAC(E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid
SMILESCCNc1cc(Cl)cc(COc2c(Br)cc(/C=C/C(=O)O)cc2Br)c1Cl
InChIInChI=1S/C18H15Br2Cl2NO3/c1-2-23-15-8-12(21)7-11(17(15)22)9-26-18-13(19)5-10(6-14(18)20)3-4-16(24)25/h3-8,23H,2,9H2,1H3,(H,24,25)/b4-3+
InChIKeyZLDLDELGJKMXJE-ONEGZZNKSA-N
MW524.04 g/mol
LogP6.63
Rot. Bonds7

About (E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid

(E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid (PubChem CID 69011580) has the molecular formula C18H15Br2Cl2NO3 and a molecular weight of 524.04 g/mol. Its IUPAC name is (E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid
PubChem CID69011580
Molecular FormulaC18H15Br2Cl2NO3
Molecular Weight524.04 g/mol
Exact Mass520.88
IUPAC Name(E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid
SMILESCCNc1cc(Cl)cc(COc2c(Br)cc(/C=C/C(=O)O)cc2Br)c1Cl
InChIInChI=1S/C18H15Br2Cl2NO3/c1-2-23-15-8-12(21)7-11(17(15)22)9-26-18-13(19)5-10(6-14(18)20)3-4-16(24)25/h3-8,23H,2,9H2,1H3,(H,24,25)/b4-3+
InChIKeyZLDLDELGJKMXJE-ONEGZZNKSA-N
XLogP6.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 171137566
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
CID 91686076
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
(E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 107739337
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252
(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851
(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid
CID 107739339
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid
CID 107739221
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160
(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 (E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid (CID 69011580) is (E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid is CCNc1cc(Cl)cc(COc2c(Br)cc(/C=C/C(=O)O)cc2Br)c1Cl.
What is the InChIKey of (E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid?
The InChIKey is ZLDLDELGJKMXJE-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H15Br2Cl2NO3/c1-2-23-15-8-12(21)7-11(17(15)22)9-26-18-13(19)5-10(6-14(18)20)3-4-16(24)25/h3-8,23H,2,9H2,1H3,(H,24,25)/b4-3+.
What are the key properties of (E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid has a molecular weight of 524.04 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 69011580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).