benzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate

C27H20BrNO3 — CID 135678037

IUPACbenzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate
SMILESO=C(OCc1ccccc1)/C(=C(\O)c1ccccc1Br)c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C27H20BrNO3/c28-23-14-8-7-13-22(23)26(30)25(27(31)32-18-19-9-3-1-4-10-19)24-16-15-21(17-29-24)20-11-5-2-6-12-20/h1-17,30H,18H2/b26-25-
InChIKeyNTTYQHSZFONCJB-QPLCGJKRSA-N
MW486.37 g/mol
LogP6.68
Rot. Bonds6

About benzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate

benzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate (PubChem CID 135678037) has the molecular formula C27H20BrNO3 and a molecular weight of 486.37 g/mol. Its IUPAC name is benzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate
PubChem CID135678037
Molecular FormulaC27H20BrNO3
Molecular Weight486.37 g/mol
Exact Mass485.06
IUPAC Namebenzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate
SMILESO=C(OCc1ccccc1)/C(=C(\O)c1ccccc1Br)c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C27H20BrNO3/c28-23-14-8-7-13-22(23)26(30)25(27(31)32-18-19-9-3-1-4-10-19)24-16-15-21(17-29-24)20-11-5-2-6-12-20/h1-17,30H,18H2/b26-25-
InChIKeyNTTYQHSZFONCJB-QPLCGJKRSA-N
XLogP6.68
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.37
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate?
The IUPAC name of benzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate (CID 135678037) is benzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for benzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate?
The canonical SMILES for benzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate is O=C(OCc1ccccc1)/C(=C(\O)c1ccccc1Br)c1ccc(-c2ccccc2)cn1.
What is the InChIKey of benzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate?
The InChIKey is NTTYQHSZFONCJB-QPLCGJKRSA-N. The full InChI is InChI=1S/C27H20BrNO3/c28-23-14-8-7-13-22(23)26(30)25(27(31)32-18-19-9-3-1-4-10-19)24-16-15-21(17-29-24)20-11-5-2-6-12-20/h1-17,30H,18H2/b26-25-.
What are the key properties of benzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate?
benzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate has a molecular weight of 486.37 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-(2-bromophenyl)-3-hydroxy-2-(5-phenyl-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 135678037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).