6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one

C20H18ClNO6 — CID 1324405

IUPAC6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCc3cc([N+](=O)[O-])ccc3OC)c(Cl)cc12
InChIInChI=1S/C20H18ClNO6/c1-3-4-12-8-20(23)28-18-10-19(16(21)9-15(12)18)27-11-13-7-14(22(24)25)5-6-17(13)26-2/h5-10H,3-4,11H2,1-2H3
InChIKeyXTMSWYQWSYHJBK-UHFFFAOYSA-N
MW403.82 g/mol
LogP4.89
Rot. Bonds7

About 6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one

6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one (PubChem CID 1324405) has the molecular formula C20H18ClNO6 and a molecular weight of 403.82 g/mol. Its IUPAC name is 6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one
PubChem CID1324405
Molecular FormulaC20H18ClNO6
Molecular Weight403.82 g/mol
Exact Mass403.08
IUPAC Name6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCc3cc([N+](=O)[O-])ccc3OC)c(Cl)cc12
InChIInChI=1S/C20H18ClNO6/c1-3-4-12-8-20(23)28-18-10-19(16(21)9-15(12)18)27-11-13-7-14(22(24)25)5-6-17(13)26-2/h5-10H,3-4,11H2,1-2H3
InChIKeyXTMSWYQWSYHJBK-UHFFFAOYSA-N
XLogP4.89
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 54.89
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

6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylchromen-2-one
CID 2913583
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one
CID 7931803
6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one
CID 23911560
4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one
CID 23969072
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785
6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one
CID 886362
7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one
CID 23826738
6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
CID 23824130
7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 1285264
(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one?
The IUPAC name of 6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one (CID 1324405) is 6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one?
The canonical SMILES for 6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one is CCCc1cc(=O)oc2cc(OCc3cc([N+](=O)[O-])ccc3OC)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one?
The InChIKey is XTMSWYQWSYHJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO6/c1-3-4-12-8-20(23)28-18-10-19(16(21)9-15(12)18)27-11-13-7-14(22(24)25)5-6-17(13)26-2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one?
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one has a molecular weight of 403.82 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one is sourced from PubChem (CID 1324405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).