7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one

C19H13NO6 — CID 56677114

IUPAC7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13NO6/c1-25-16-10-5-13-6-11-17(22)26-19(13)18(16)15(21)9-4-12-2-7-14(8-3-12)20(23)24/h2-11H,1H3/b9-4+
InChIKeyPMNSPGJUALDLGD-RUDMXATFSA-N
MW351.31 g/mol
LogP3.61
Rot. Bonds5

About 7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one

7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one (PubChem CID 56677114) has the molecular formula C19H13NO6 and a molecular weight of 351.31 g/mol. Its IUPAC name is 7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one
PubChem CID56677114
Molecular FormulaC19H13NO6
Molecular Weight351.31 g/mol
Exact Mass351.07
IUPAC Name7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13NO6/c1-25-16-10-5-13-6-11-17(22)26-19(13)18(16)15(21)9-4-12-2-7-14(8-3-12)20(23)24/h2-11H,1H3/b9-4+
InChIKeyPMNSPGJUALDLGD-RUDMXATFSA-N
XLogP3.61
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one (CID 56677114) is 7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one is COc1ccc2ccc(=O)oc2c1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one?
The InChIKey is PMNSPGJUALDLGD-RUDMXATFSA-N. The full InChI is InChI=1S/C19H13NO6/c1-25-16-10-5-13-6-11-17(22)26-19(13)18(16)15(21)9-4-12-2-7-14(8-3-12)20(23)24/h2-11H,1H3/b9-4+.
What are the key properties of 7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one?
7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one has a molecular weight of 351.31 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 56677114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).