[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

C25H16Cl2O5 — CID 21000490

IUPAC[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCOc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C25H16Cl2O5/c1-30-18-10-6-16(7-11-18)24-25(23(29)19-14-17(26)9-12-21(19)31-24)32-22(28)13-8-15-4-2-3-5-20(15)27/h2-14H,1H3/b13-8+
InChIKeySRDCWWZUIINKIZ-MDWZMJQESA-N
MW467.30 g/mol
LogP6.39
Rot. Bonds5

About [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 21000490) has the molecular formula C25H16Cl2O5 and a molecular weight of 467.30 g/mol. Its IUPAC name is [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID21000490
Molecular FormulaC25H16Cl2O5
Molecular Weight467.30 g/mol
Exact Mass466.04
IUPAC Name[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCOc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C25H16Cl2O5/c1-30-18-10-6-16(7-11-18)24-25(23(29)19-14-17(26)9-12-21(19)31-24)32-22(28)13-8-15-4-2-3-5-20(15)27/h2-14H,1H3/b13-8+
InChIKeySRDCWWZUIINKIZ-MDWZMJQESA-N
XLogP6.39
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.30
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate
CID 7747103
[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4130618
methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate
CID 101197009
[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate
CID 21001587
[2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4123626
(6-chloro-4-oxo-2-phenylchromen-3-yl) ethyl carbonate
CID 7746589
(5-chloro-2-phenyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 21435398
[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4130616
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21000470
[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4190669
3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 14804651
[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 7742740

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 21000490) is [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is COc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OC(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is SRDCWWZUIINKIZ-MDWZMJQESA-N. The full InChI is InChI=1S/C25H16Cl2O5/c1-30-18-10-6-16(7-11-18)24-25(23(29)19-14-17(26)9-12-21(19)31-24)32-22(28)13-8-15-4-2-3-5-20(15)27/h2-14H,1H3/b13-8+.
What are the key properties of [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 467.30 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 21000490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).