(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride

C16H11BrCl2O2 — CID 91684850

IUPAC(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(OCc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C16H11BrCl2O2/c17-13-5-1-12(2-6-13)10-21-15-7-3-11(9-14(15)18)4-8-16(19)20/h1-9H,10H2/b8-4+
InChIKeyUOOCPWAJMHVBAU-XBXARRHUSA-N
MW386.07 g/mol
LogP5.46
Rot. Bonds5

About (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride

(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride (PubChem CID 91684850) has the molecular formula C16H11BrCl2O2 and a molecular weight of 386.07 g/mol. Its IUPAC name is (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride
PubChem CID91684850
Molecular FormulaC16H11BrCl2O2
Molecular Weight386.07 g/mol
Exact Mass383.93
IUPAC Name(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(OCc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C16H11BrCl2O2/c17-13-5-1-12(2-6-13)10-21-15-7-3-11(9-14(15)18)4-8-16(19)20/h1-9H,10H2/b8-4+
InChIKeyUOOCPWAJMHVBAU-XBXARRHUSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.07
LogP ≤ 55.46
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

prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684865
(E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91684716
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
1-[(4-bromophenyl)methoxy]-2-chloro-4-[(E)-2-nitroethenyl]benzene
CID 1260892
3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
CID 131846945
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684714
(E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid
CID 104799294
methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684869
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
(E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
CID 91685253
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
CID 91686076

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride (CID 91684850) is (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride is O=C(Cl)/C=C/c1ccc(OCc2ccc(Br)cc2)c(Cl)c1.
What is the InChIKey of (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride?
The InChIKey is UOOCPWAJMHVBAU-XBXARRHUSA-N. The full InChI is InChI=1S/C16H11BrCl2O2/c17-13-5-1-12(2-6-13)10-21-15-7-3-11(9-14(15)18)4-8-16(19)20/h1-9H,10H2/b8-4+.
What are the key properties of (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride?
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride has a molecular weight of 386.07 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride is sourced from PubChem (CID 91684850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).