3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one

C17H21NO4 — CID 6085217

IUPAC3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one
SMILESCCCCc1c(C)c2ccc(OC)c(/C(C)=N\O)c2oc1=O
InChIInChI=1S/C17H21NO4/c1-5-6-7-13-10(2)12-8-9-14(21-4)15(11(3)18-20)16(12)22-17(13)19/h8-9,20H,5-7H2,1-4H3/b18-11-
InChIKeyOSYHJZZOECHPER-WQRHYEAKSA-N
MW303.36 g/mol
LogP3.65
Rot. Bonds5

About 3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one

3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one (PubChem CID 6085217) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one
PubChem CID6085217
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one
SMILESCCCCc1c(C)c2ccc(OC)c(/C(C)=N\O)c2oc1=O
InChIInChI=1S/C17H21NO4/c1-5-6-7-13-10(2)12-8-9-14(21-4)15(11(3)18-20)16(12)22-17(13)19/h8-9,20H,5-7H2,1-4H3/b18-11-
InChIKeyOSYHJZZOECHPER-WQRHYEAKSA-N
XLogP3.65
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one?
The IUPAC name of 3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one (CID 6085217) is 3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one.
What is the SMILES notation for 3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one?
The canonical SMILES for 3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one is CCCCc1c(C)c2ccc(OC)c(/C(C)=N\O)c2oc1=O.
What is the InChIKey of 3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one?
The InChIKey is OSYHJZZOECHPER-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H21NO4/c1-5-6-7-13-10(2)12-8-9-14(21-4)15(11(3)18-20)16(12)22-17(13)19/h8-9,20H,5-7H2,1-4H3/b18-11-.
What are the key properties of 3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one?
3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one has a molecular weight of 303.36 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7-methoxy-4-methylchromen-2-one is sourced from PubChem (CID 6085217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).