3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one

C21H19NO5 — CID 135638390

IUPAC3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one
SMILESCOc1cc2c(cc1OC)C(/N=C/c1c(O)c3ccccc3oc1=O)CC2
InChIInChI=1S/C21H19NO5/c1-25-18-9-12-7-8-16(14(12)10-19(18)26-2)22-11-15-20(23)13-5-3-4-6-17(13)27-21(15)24/h3-6,9-11,16,23H,7-8H2,1-2H3/b22-11+
InChIKeyCMSNZQHFQIYVSB-SSDVNMTOSA-N
MW365.39 g/mol
LogP3.62
Rot. Bonds4

About 3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one

3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one (PubChem CID 135638390) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one
PubChem CID135638390
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one
SMILESCOc1cc2c(cc1OC)C(/N=C/c1c(O)c3ccccc3oc1=O)CC2
InChIInChI=1S/C21H19NO5/c1-25-18-9-12-7-8-16(14(12)10-19(18)26-2)22-11-15-20(23)13-5-3-4-6-17(13)27-21(15)24/h3-6,9-11,16,23H,7-8H2,1-2H3/b22-11+
InChIKeyCMSNZQHFQIYVSB-SSDVNMTOSA-N
XLogP3.62
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one
CID 54725413
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
CID 135485025
4-hydroxy-3-[[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]iminomethyl]chromen-2-one
CID 137251008
tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate
CID 135547746
4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one
CID 135535959
3-[(4-fluorophenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135437457
3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135485045
4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one
CID 135415446
3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one
CID 24685630
4-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
CID 43949053
4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile
CID 135533419
4-[[2-(2-cyclohexylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
CID 43949028

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one (CID 135638390) is 3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one is COc1cc2c(cc1OC)C(/N=C/c1c(O)c3ccccc3oc1=O)CC2.
What is the InChIKey of 3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one?
The InChIKey is CMSNZQHFQIYVSB-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H19NO5/c1-25-18-9-12-7-8-16(14(12)10-19(18)26-2)22-11-15-20(23)13-5-3-4-6-17(13)27-21(15)24/h3-6,9-11,16,23H,7-8H2,1-2H3/b22-11+.
What are the key properties of 3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one?
3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one has a molecular weight of 365.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 135638390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).