(E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid

C24H19BrO4 — CID 177379954

IUPAC(E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid
SMILESC/C(=C\Cc1cccc2c1OC(c1ccc(Br)c3ccccc13)CC2=O)C(=O)O
InChIInChI=1S/C24H19BrO4/c1-14(24(27)28)9-10-15-5-4-8-19-21(26)13-22(29-23(15)19)18-11-12-20(25)17-7-3-2-6-16(17)18/h2-9,11-12,22H,10,13H2,1H3,(H,27,28)/b14-9+
InChIKeyXPTBYJKFISSLFG-NTEUORMPSA-N
MW451.32 g/mol
LogP5.88
Rot. Bonds4

About (E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid

(E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid (PubChem CID 177379954) has the molecular formula C24H19BrO4 and a molecular weight of 451.32 g/mol. Its IUPAC name is (E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid
PubChem CID177379954
Molecular FormulaC24H19BrO4
Molecular Weight451.32 g/mol
Exact Mass450.05
IUPAC Name(E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid
SMILESC/C(=C\Cc1cccc2c1OC(c1ccc(Br)c3ccccc13)CC2=O)C(=O)O
InChIInChI=1S/C24H19BrO4/c1-14(24(27)28)9-10-15-5-4-8-19-21(26)13-22(29-23(15)19)18-11-12-20(25)17-7-3-2-6-16(17)18/h2-9,11-12,22H,10,13H2,1H3,(H,27,28)/b14-9+
InChIKeyXPTBYJKFISSLFG-NTEUORMPSA-N
XLogP5.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid (CID 177379954) is (E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid is C/C(=C\Cc1cccc2c1OC(c1ccc(Br)c3ccccc13)CC2=O)C(=O)O.
What is the InChIKey of (E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid?
The InChIKey is XPTBYJKFISSLFG-NTEUORMPSA-N. The full InChI is InChI=1S/C24H19BrO4/c1-14(24(27)28)9-10-15-5-4-8-19-21(26)13-22(29-23(15)19)18-11-12-20(25)17-7-3-2-6-16(17)18/h2-9,11-12,22H,10,13H2,1H3,(H,27,28)/b14-9+.
What are the key properties of (E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid?
(E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid has a molecular weight of 451.32 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(4-bromonaphthalen-1-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 177379954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).