8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C20H16ClNO6 — CID 1324123

IUPAC8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1COc1cc2oc(=O)c3c(c2cc1Cl)CCC3
InChIInChI=1S/C20H16ClNO6/c1-26-17-6-5-12(22(24)25)7-11(17)10-27-19-9-18-15(8-16(19)21)13-3-2-4-14(13)20(23)28-18/h5-9H,2-4,10H2,1H3
InChIKeyMPJROVCAFZOCPS-UHFFFAOYSA-N
MW401.80 g/mol
LogP4.43
Rot. Bonds5

About 8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 1324123) has the molecular formula C20H16ClNO6 and a molecular weight of 401.80 g/mol. Its IUPAC name is 8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID1324123
Molecular FormulaC20H16ClNO6
Molecular Weight401.80 g/mol
Exact Mass401.07
IUPAC Name8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1COc1cc2oc(=O)c3c(c2cc1Cl)CCC3
InChIInChI=1S/C20H16ClNO6/c1-26-17-6-5-12(22(24)25)7-11(17)10-27-19-9-18-15(8-16(19)21)13-3-2-4-14(13)20(23)28-18/h5-9H,2-4,10H2,1H3
InChIKeyMPJROVCAFZOCPS-UHFFFAOYSA-N
XLogP4.43
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 1324123) is 8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is COc1ccc([N+](=O)[O-])cc1COc1cc2oc(=O)c3c(c2cc1Cl)CCC3.
What is the InChIKey of 8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is MPJROVCAFZOCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO6/c1-26-17-6-5-12(22(24)25)7-11(17)10-27-19-9-18-15(8-16(19)21)13-3-2-4-14(13)20(23)28-18/h5-9H,2-4,10H2,1H3.
What are the key properties of 8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 401.80 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 1324123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).