(E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid

C19H13BrO2 — CID 50989849

IUPAC(E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1)c1ccc2ccccc2c1Br
InChIInChI=1S/C19H13BrO2/c20-18-15-9-5-4-8-14(15)10-11-16(18)17(19(21)22)12-13-6-2-1-3-7-13/h1-12H,(H,21,22)/b17-12+
InChIKeyHZOGWAHONUTUJN-SFQUDFHCSA-N
MW353.22 g/mol
LogP5.23
Rot. Bonds3

About (E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid

(E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid (PubChem CID 50989849) has the molecular formula C19H13BrO2 and a molecular weight of 353.22 g/mol. Its IUPAC name is (E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid
PubChem CID50989849
Molecular FormulaC19H13BrO2
Molecular Weight353.22 g/mol
Exact Mass352.01
IUPAC Name(E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1)c1ccc2ccccc2c1Br
InChIInChI=1S/C19H13BrO2/c20-18-15-9-5-4-8-14(15)10-11-16(18)17(19(21)22)12-13-6-2-1-3-7-13/h1-12H,(H,21,22)/b17-12+
InChIKeyHZOGWAHONUTUJN-SFQUDFHCSA-N
XLogP5.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.22
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid
CID 83953224
[(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate
CID 13312305
(Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid
CID 83954143
(E)-3-hydroxy-2-naphthalen-1-ylprop-2-enoic acid
CID 70525450
1-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]naphthalene-2-carboxamide
CID 10044629
1-sulfanylnaphthalene-2-carboxylic acid
CID 22336604
2-[(1-bromonaphthalene-2-carbonyl)amino]-2-methylbutanoic acid
CID 174546235
(Z)-2-naphthalen-1-yl-3-thiophen-2-ylprop-2-enoic acid
CID 6306228
2-naphthalen-1-yl-4-oxobut-2-enoic acid
CID 173237233
3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid
CID 54296204
1-(3-phenylprop-2-enyl)naphthalene-2-carboxylic acid
CID 162681591
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid (CID 50989849) is (E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid is O=C(O)/C(=C/c1ccccc1)c1ccc2ccccc2c1Br.
What is the InChIKey of (E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid?
The InChIKey is HZOGWAHONUTUJN-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H13BrO2/c20-18-15-9-5-4-8-14(15)10-11-16(18)17(19(21)22)12-13-6-2-1-3-7-13/h1-12H,(H,21,22)/b17-12+.
What are the key properties of (E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid?
(E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid has a molecular weight of 353.22 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1-bromonaphthalen-2-yl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 50989849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).