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

C25H16ClNO6 — CID 4130616

IUPAC[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
SMILESCc1ccc2oc(-c3ccc(Cl)cc3)c(OC(=O)C=Cc3cccc([N+](=O)[O-])c3)c(=O)c2c1
InChIInChI=1S/C25H16ClNO6/c1-15-5-11-21-20(13-15)23(29)25(24(32-21)17-7-9-18(26)10-8-17)33-22(28)12-6-16-3-2-4-19(14-16)27(30)31/h2-14H,1H3
InChIKeyBIJYRXPSRLGXGF-UHFFFAOYSA-N
MW461.86 g/mol
LogP5.95
Rot. Bonds5

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

[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 4130616) has the molecular formula C25H16ClNO6 and a molecular weight of 461.86 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
PubChem CID4130616
Molecular FormulaC25H16ClNO6
Molecular Weight461.86 g/mol
Exact Mass461.07
IUPAC Name[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
SMILESCc1ccc2oc(-c3ccc(Cl)cc3)c(OC(=O)C=Cc3cccc([N+](=O)[O-])c3)c(=O)c2c1
InChIInChI=1S/C25H16ClNO6/c1-15-5-11-21-20(13-15)23(29)25(24(32-21)17-7-9-18(26)10-8-17)33-22(28)12-6-16-3-2-4-19(14-16)27(30)31/h2-14H,1H3
InChIKeyBIJYRXPSRLGXGF-UHFFFAOYSA-N
XLogP5.95
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.86
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4190669
[2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 3505462
[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4130618
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate
CID 21001602
[2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4123626
[2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4088706
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 21000490
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one
CID 21000303
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate (CID 4130616) is [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate is Cc1ccc2oc(-c3ccc(Cl)cc3)c(OC(=O)C=Cc3cccc([N+](=O)[O-])c3)c(=O)c2c1.
What is the InChIKey of [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is BIJYRXPSRLGXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClNO6/c1-15-5-11-21-20(13-15)23(29)25(24(32-21)17-7-9-18(26)10-8-17)33-22(28)12-6-16-3-2-4-19(14-16)27(30)31/h2-14H,1H3.
What are the key properties of [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate?
[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 461.86 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 4130616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).