(2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one

C18H16BrClOS — CID 19544992

IUPAC(2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one
SMILESCCCc1sc(C(=O)/C=C/C(Cl)=C/c2ccccc2)cc1Br
InChIInChI=1S/C18H16BrClOS/c1-2-6-17-15(19)12-18(22-17)16(21)10-9-14(20)11-13-7-4-3-5-8-13/h3-5,7-12H,2,6H2,1H3/b10-9+,14-11-
InChIKeySZWNKCQPXHVKAK-POLRJCGMSA-N
MW395.75 g/mol
LogP6.48
Rot. Bonds6

About (2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one

(2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one (PubChem CID 19544992) has the molecular formula C18H16BrClOS and a molecular weight of 395.75 g/mol. Its IUPAC name is (2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one
PubChem CID19544992
Molecular FormulaC18H16BrClOS
Molecular Weight395.75 g/mol
Exact Mass393.98
IUPAC Name(2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one
SMILESCCCc1sc(C(=O)/C=C/C(Cl)=C/c2ccccc2)cc1Br
InChIInChI=1S/C18H16BrClOS/c1-2-6-17-15(19)12-18(22-17)16(21)10-9-14(20)11-13-7-4-3-5-8-13/h3-5,7-12H,2,6H2,1H3/b10-9+,14-11-
InChIKeySZWNKCQPXHVKAK-POLRJCGMSA-N
XLogP6.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.75
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one (CID 19544992) is (2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one is CCCc1sc(C(=O)/C=C/C(Cl)=C/c2ccccc2)cc1Br.
What is the InChIKey of (2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one?
The InChIKey is SZWNKCQPXHVKAK-POLRJCGMSA-N. The full InChI is InChI=1S/C18H16BrClOS/c1-2-6-17-15(19)12-18(22-17)16(21)10-9-14(20)11-13-7-4-3-5-8-13/h3-5,7-12H,2,6H2,1H3/b10-9+,14-11-.
What are the key properties of (2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one?
(2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one has a molecular weight of 395.75 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one is sourced from PubChem (CID 19544992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).