[3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate

C24H14ClNO7 — CID 2792846

IUPAC[3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1
InChIInChI=1S/C24H14ClNO7/c25-19-6-1-2-7-20(19)33-22-14-31-21-13-17(9-10-18(21)24(22)28)32-23(27)11-8-15-4-3-5-16(12-15)26(29)30/h1-14H
InChIKeyLVJYXNKQJVHWDM-UHFFFAOYSA-N
MW463.83 g/mol
LogP5.77
Rot. Bonds6

About [3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate

[3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 2792846) has the molecular formula C24H14ClNO7 and a molecular weight of 463.83 g/mol. Its IUPAC name is [3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate
PubChem CID2792846
Molecular FormulaC24H14ClNO7
Molecular Weight463.83 g/mol
Exact Mass463.05
IUPAC Name[3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1
InChIInChI=1S/C24H14ClNO7/c25-19-6-1-2-7-20(19)33-22-14-31-21-13-17(9-10-18(21)24(22)28)32-23(27)11-8-15-4-3-5-16(12-15)26(29)30/h1-14H
InChIKeyLVJYXNKQJVHWDM-UHFFFAOYSA-N
XLogP5.77
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.83
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2321137
[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4190669
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate
CID 5069692
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4226667
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 5067900
[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 3488155
[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3342724
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid
CID 20984792
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate
CID 5227952
(2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7987948
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate (CID 2792846) is [3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate is O=C(C=Cc1cccc([N+](=O)[O-])c1)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1.
What is the InChIKey of [3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is LVJYXNKQJVHWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClNO7/c25-19-6-1-2-7-20(19)33-22-14-31-21-13-17(9-10-18(21)24(22)28)32-23(27)11-8-15-4-3-5-16(12-15)26(29)30/h1-14H.
What are the key properties of [3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate?
[3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 463.83 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2792846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).