4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one

C17H12ClNO6 — CID 7979890

IUPAC4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(COc3ccc(Cl)cc3[N+](=O)[O-])cc(=O)oc2c1
InChIInChI=1S/C17H12ClNO6/c1-23-12-3-4-13-10(6-17(20)25-16(13)8-12)9-24-15-5-2-11(18)7-14(15)19(21)22/h2-8H,9H2,1H3
InChIKeyUDEDPFJKAVWSBA-UHFFFAOYSA-N
MW361.74 g/mol
LogP3.94
Rot. Bonds5

About 4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one

4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one (PubChem CID 7979890) has the molecular formula C17H12ClNO6 and a molecular weight of 361.74 g/mol. Its IUPAC name is 4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one
PubChem CID7979890
Molecular FormulaC17H12ClNO6
Molecular Weight361.74 g/mol
Exact Mass361.04
IUPAC Name4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(COc3ccc(Cl)cc3[N+](=O)[O-])cc(=O)oc2c1
InChIInChI=1S/C17H12ClNO6/c1-23-12-3-4-13-10(6-17(20)25-16(13)8-12)9-24-15-5-2-11(18)7-14(15)19(21)22/h2-8H,9H2,1H3
InChIKeyUDEDPFJKAVWSBA-UHFFFAOYSA-N
XLogP3.94
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one
CID 7473378
4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 4998771
4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 7818890
1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one
CID 7473403
4-[(2,4-dichlorophenoxy)methyl]-6-methoxychromen-2-one
CID 25154800
(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 5154223
4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one
CID 70694639
4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one
CID 7991301
4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
CID 7714405
7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one
CID 7931803
7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one
CID 4532337
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate
CID 46793705

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one (CID 7979890) is 4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one is COc1ccc2c(COc3ccc(Cl)cc3[N+](=O)[O-])cc(=O)oc2c1.
What is the InChIKey of 4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one?
The InChIKey is UDEDPFJKAVWSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO6/c1-23-12-3-4-13-10(6-17(20)25-16(13)8-12)9-24-15-5-2-11(18)7-14(15)19(21)22/h2-8H,9H2,1H3.
What are the key properties of 4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one?
4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one has a molecular weight of 361.74 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 7979890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).