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

C24H14ClNO6 — CID 4190669

IUPAC[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Oc1c(-c2ccc(Cl)cc2)oc2ccccc2c1=O
InChIInChI=1S/C24H14ClNO6/c25-17-11-9-16(10-12-17)23-24(22(28)19-6-1-2-7-20(19)31-23)32-21(27)13-8-15-4-3-5-18(14-15)26(29)30/h1-14H
InChIKeyYMLHLBFMULAKGP-UHFFFAOYSA-N
MW447.83 g/mol
LogP5.64
Rot. Bonds5

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

[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 4190669) has the molecular formula C24H14ClNO6 and a molecular weight of 447.83 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
PubChem CID4190669
Molecular FormulaC24H14ClNO6
Molecular Weight447.83 g/mol
Exact Mass447.05
IUPAC Name[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Oc1c(-c2ccc(Cl)cc2)oc2ccccc2c1=O
InChIInChI=1S/C24H14ClNO6/c25-17-11-9-16(10-12-17)23-24(22(28)19-6-1-2-7-20(19)31-23)32-21(27)13-8-15-4-3-5-18(14-15)26(29)30/h1-14H
InChIKeyYMLHLBFMULAKGP-UHFFFAOYSA-N
XLogP5.64
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.83
LogP ≤ 55.64
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)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4130616
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate
CID 21001602
[2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 3505462
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
[3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 2792846
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4130618
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
[2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4088706
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2321137
[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 21000490
3-acetyl-2-(4-chlorophenyl)chromen-4-one
CID 5272640

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate (CID 4190669) is [2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate is O=C(C=Cc1cccc([N+](=O)[O-])c1)Oc1c(-c2ccc(Cl)cc2)oc2ccccc2c1=O.
What is the InChIKey of [2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is YMLHLBFMULAKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClNO6/c25-17-11-9-16(10-12-17)23-24(22(28)19-6-1-2-7-20(19)31-23)32-21(27)13-8-15-4-3-5-18(14-15)26(29)30/h1-14H.
What are the key properties of [2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate?
[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 447.83 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 4190669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).