(E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride

C16H9BrCl4O2 — CID 91686134

IUPAC(E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C16H9BrCl4O2/c17-11-5-9(2-4-15(21)22)6-14(20)16(11)23-8-10-1-3-12(18)13(19)7-10/h1-7H,8H2/b4-2+
InChIKeyLLSVRYUZYZLQCU-DUXPYHPUSA-N
MW454.96 g/mol
LogP6.77
Rot. Bonds5

About (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride

(E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride (PubChem CID 91686134) has the molecular formula C16H9BrCl4O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
PubChem CID91686134
Molecular FormulaC16H9BrCl4O2
Molecular Weight454.96 g/mol
Exact Mass451.85
IUPAC Name(E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C16H9BrCl4O2/c17-11-5-9(2-4-15(21)22)6-14(20)16(11)23-8-10-1-3-12(18)13(19)7-10/h1-7H,8H2/b4-2+
InChIKeyLLSVRYUZYZLQCU-DUXPYHPUSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91686132
3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]benzaldehyde
CID 21211233
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
CID 91686076
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131847801
(E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684801
N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126238427
methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
CID 91686164
3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol
CID 70592651
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride
CID 91684850
3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 171137566
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126198645
(E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91684716

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride (CID 91686134) is (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride is O=C(Cl)/C=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1.
What is the InChIKey of (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride?
The InChIKey is LLSVRYUZYZLQCU-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H9BrCl4O2/c17-11-5-9(2-4-15(21)22)6-14(20)16(11)23-8-10-1-3-12(18)13(19)7-10/h1-7H,8H2/b4-2+.
What are the key properties of (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride?
(E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride has a molecular weight of 454.96 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride is sourced from PubChem (CID 91686134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).