3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one

C17H12ClNO5 — CID 879390

IUPAC3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
SMILESCc1c(Cl)c(=O)oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc12
InChIInChI=1S/C17H12ClNO5/c1-10-14-7-6-13(8-15(14)24-17(20)16(10)18)23-9-11-2-4-12(5-3-11)19(21)22/h2-8H,9H2,1H3
InChIKeyMQXQXWCHHHEMHF-UHFFFAOYSA-N
MW345.74 g/mol
LogP4.24
Rot. Bonds4

About 3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one

3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one (PubChem CID 879390) has the molecular formula C17H12ClNO5 and a molecular weight of 345.74 g/mol. Its IUPAC name is 3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one.

Molecular Properties

Compound Name3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
PubChem CID879390
Molecular FormulaC17H12ClNO5
Molecular Weight345.74 g/mol
Exact Mass345.04
IUPAC Name3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
SMILESCc1c(Cl)c(=O)oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc12
InChIInChI=1S/C17H12ClNO5/c1-10-14-7-6-13(8-15(14)24-17(20)16(10)18)23-9-11-2-4-12(5-3-11)19(21)22/h2-8H,9H2,1H3
InChIKeyMQXQXWCHHHEMHF-UHFFFAOYSA-N
XLogP4.24
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963498
3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963500
4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione
CID 11771779
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 7447692
2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 3699668
7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenyl)-4-methylchromen-2-one
CID 44963440
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 1304340
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
CID 2338664
(3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate
CID 10339427
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
CID 78977048
1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one
CID 3121200

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
The IUPAC name of 3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one (CID 879390) is 3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one.
What is the SMILES notation for 3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
The canonical SMILES for 3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one is Cc1c(Cl)c(=O)oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc12.
What is the InChIKey of 3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
The InChIKey is MQXQXWCHHHEMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO5/c1-10-14-7-6-13(8-15(14)24-17(20)16(10)18)23-9-11-2-4-12(5-3-11)19(21)22/h2-8H,9H2,1H3.
What are the key properties of 3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one has a molecular weight of 345.74 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one is sourced from PubChem (CID 879390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).