(Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal

C17H15BrO2 — CID 143730937

IUPAC(Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal
SMILESCOc1cc(CBr)ccc1/C(=C\C=O)c1ccccc1
InChIInChI=1S/C17H15BrO2/c1-20-17-11-13(12-18)7-8-16(17)15(9-10-19)14-5-3-2-4-6-14/h2-11H,12H2,1H3/b15-9-
InChIKeyFYTOIDBWQAPKJK-DHDCSXOGSA-N
MW331.21 g/mol
LogP4.22
Rot. Bonds5

About (Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal

(Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal (PubChem CID 143730937) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is (Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal.

Molecular Properties

Compound Name(Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal
PubChem CID143730937
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name(Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal
SMILESCOc1cc(CBr)ccc1/C(=C\C=O)c1ccccc1
InChIInChI=1S/C17H15BrO2/c1-20-17-11-13(12-18)7-8-16(17)15(9-10-19)14-5-3-2-4-6-14/h2-11H,12H2,1H3/b15-9-
InChIKeyFYTOIDBWQAPKJK-DHDCSXOGSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal?
The IUPAC name of (Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal (CID 143730937) is (Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal.
What is the SMILES notation for (Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal?
The canonical SMILES for (Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal is COc1cc(CBr)ccc1/C(=C\C=O)c1ccccc1.
What is the InChIKey of (Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal?
The InChIKey is FYTOIDBWQAPKJK-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-20-17-11-13(12-18)7-8-16(17)15(9-10-19)14-5-3-2-4-6-14/h2-11H,12H2,1H3/b15-9-.
What are the key properties of (Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal?
(Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal has a molecular weight of 331.21 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal is sourced from PubChem (CID 143730937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).