[2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate

C25H16Cl2O4 — CID 4123626

IUPAC[2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
SMILESCc1ccc2oc(-c3ccccc3Cl)c(OC(=O)C=Cc3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C25H16Cl2O4/c1-15-6-12-21-19(14-15)23(29)25(24(30-21)18-4-2-3-5-20(18)27)31-22(28)13-9-16-7-10-17(26)11-8-16/h2-14H,1H3
InChIKeyJUBCAWYTPQVYCJ-UHFFFAOYSA-N
MW451.31 g/mol
LogP6.69
Rot. Bonds4

About [2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate

[2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate (PubChem CID 4123626) has the molecular formula C25H16Cl2O4 and a molecular weight of 451.31 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
PubChem CID4123626
Molecular FormulaC25H16Cl2O4
Molecular Weight451.31 g/mol
Exact Mass450.04
IUPAC Name[2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
SMILESCc1ccc2oc(-c3ccccc3Cl)c(OC(=O)C=Cc3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C25H16Cl2O4/c1-15-6-12-21-19(14-15)23(29)25(24(30-21)18-4-2-3-5-20(18)27)31-22(28)13-9-16-7-10-17(26)11-8-16/h2-14H,1H3
InChIKeyJUBCAWYTPQVYCJ-UHFFFAOYSA-N
XLogP6.69
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.31
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4130618
[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4130616
[2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4088706
[6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 3520749
[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 21000490
[2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 3505462
2-(2,4-dichlorophenyl)-3-hydroxy-6-methylchromen-4-one
CID 7729084
[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4190669
2-(2-chlorophenyl)-6,7-dimethyl-3-[(3-methylphenyl)methoxy]chromen-4-one
CID 7742670
[2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate
CID 7742643
[6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 21001547
(2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7935420

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate (CID 4123626) is [2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate is Cc1ccc2oc(-c3ccccc3Cl)c(OC(=O)C=Cc3ccc(Cl)cc3)c(=O)c2c1.
What is the InChIKey of [2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is JUBCAWYTPQVYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2O4/c1-15-6-12-21-19(14-15)23(29)25(24(30-21)18-4-2-3-5-20(18)27)31-22(28)13-9-16-7-10-17(26)11-8-16/h2-14H,1H3.
What are the key properties of [2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate?
[2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 451.31 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 4123626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).