[(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate

C19H21NO6 — CID 146649358

IUPAC[(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate
SMILESCCCCCC/C(=N\OC=O)C(=O)c1cc2ccc(OC)cc2oc1=O
InChIInChI=1S/C19H21NO6/c1-3-4-5-6-7-16(20-25-12-21)18(22)15-10-13-8-9-14(24-2)11-17(13)26-19(15)23/h8-12H,3-7H2,1-2H3/b20-16+
InChIKeyXPKLMZKDPODREP-CAPFRKAQSA-N
MW359.38 g/mol
LogP3.48
Rot. Bonds10

About [(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate

[(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate (PubChem CID 146649358) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is [(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate.

Molecular Properties

Compound Name[(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate
PubChem CID146649358
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name[(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate
SMILESCCCCCC/C(=N\OC=O)C(=O)c1cc2ccc(OC)cc2oc1=O
InChIInChI=1S/C19H21NO6/c1-3-4-5-6-7-16(20-25-12-21)18(22)15-10-13-8-9-14(24-2)11-17(13)26-19(15)23/h8-12H,3-7H2,1-2H3/b20-16+
InChIKeyXPKLMZKDPODREP-CAPFRKAQSA-N
XLogP3.48
TPSA95.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate?
The IUPAC name of [(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate (CID 146649358) is [(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate.
What is the SMILES notation for [(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate?
The canonical SMILES for [(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate is CCCCCC/C(=N\OC=O)C(=O)c1cc2ccc(OC)cc2oc1=O.
What is the InChIKey of [(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate?
The InChIKey is XPKLMZKDPODREP-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H21NO6/c1-3-4-5-6-7-16(20-25-12-21)18(22)15-10-13-8-9-14(24-2)11-17(13)26-19(15)23/h8-12H,3-7H2,1-2H3/b20-16+.
What are the key properties of [(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate?
[(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate has a molecular weight of 359.38 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(7-methoxy-2-oxochromen-3-yl)-1-oxooctan-2-ylidene]amino] formate is sourced from PubChem (CID 146649358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).