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

C18H15BrO4S — CID 177379957

IUPAC(E)-4-[2-(4-bromothiophen-2-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid
SMILESC/C(=C\Cc1cccc2c1OC(c1cc(Br)cs1)CC2=O)C(=O)O
InChIInChI=1S/C18H15BrO4S/c1-10(18(21)22)5-6-11-3-2-4-13-14(20)8-15(23-17(11)13)16-7-12(19)9-24-16/h2-5,7,9,15H,6,8H2,1H3,(H,21,22)/b10-5+
InChIKeyIMZVBLUGLMQAPB-BJMVGYQFSA-N
MW407.29 g/mol
LogP4.79
Rot. Bonds4

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

(E)-4-[2-(4-bromothiophen-2-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid (PubChem CID 177379957) has the molecular formula C18H15BrO4S and a molecular weight of 407.29 g/mol. Its IUPAC name is (E)-4-[2-(4-bromothiophen-2-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(4-bromothiophen-2-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid
PubChem CID177379957
Molecular FormulaC18H15BrO4S
Molecular Weight407.29 g/mol
Exact Mass405.99
IUPAC Name(E)-4-[2-(4-bromothiophen-2-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid
SMILESC/C(=C\Cc1cccc2c1OC(c1cc(Br)cs1)CC2=O)C(=O)O
InChIInChI=1S/C18H15BrO4S/c1-10(18(21)22)5-6-11-3-2-4-13-14(20)8-15(23-17(11)13)16-7-12(19)9-24-16/h2-5,7,9,15H,6,8H2,1H3,(H,21,22)/b10-5+
InChIKeyIMZVBLUGLMQAPB-BJMVGYQFSA-N
XLogP4.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromothiophen-2-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[2-(4-bromothiophen-2-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid (CID 177379957) is (E)-4-[2-(4-bromothiophen-2-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(4-bromothiophen-2-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(4-bromothiophen-2-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid is C/C(=C\Cc1cccc2c1OC(c1cc(Br)cs1)CC2=O)C(=O)O.
What is the InChIKey of (E)-4-[2-(4-bromothiophen-2-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid?
The InChIKey is IMZVBLUGLMQAPB-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H15BrO4S/c1-10(18(21)22)5-6-11-3-2-4-13-14(20)8-15(23-17(11)13)16-7-12(19)9-24-16/h2-5,7,9,15H,6,8H2,1H3,(H,21,22)/b10-5+.
What are the key properties of (E)-4-[2-(4-bromothiophen-2-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid?
(E)-4-[2-(4-bromothiophen-2-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid has a molecular weight of 407.29 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(4-bromothiophen-2-yl)-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 177379957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).