6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione

C22H19NO7 — CID 54687683

IUPAC6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione
SMILESCOc1cc2c(c3oc(=O)c(CNc4ccc(C)cc4)c(O)c13)C1CC(=O)OC1O2
InChIInChI=1S/C22H19NO7/c1-10-3-5-11(6-4-10)23-9-13-19(25)18-14(27-2)8-15-17(20(18)30-21(13)26)12-7-16(24)29-22(12)28-15/h3-6,8,12,22-23,25H,7,9H2,1-2H3
InChIKeyBHQTZCMYVFHBHB-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.18
Rot. Bonds4

About 6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione

6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione (PubChem CID 54687683) has the molecular formula C22H19NO7 and a molecular weight of 409.39 g/mol. Its IUPAC name is 6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione.

Molecular Properties

Compound Name6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione
PubChem CID54687683
Molecular FormulaC22H19NO7
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione
SMILESCOc1cc2c(c3oc(=O)c(CNc4ccc(C)cc4)c(O)c13)C1CC(=O)OC1O2
InChIInChI=1S/C22H19NO7/c1-10-3-5-11(6-4-10)23-9-13-19(25)18-14(27-2)8-15-17(20(18)30-21(13)26)12-7-16(24)29-22(12)28-15/h3-6,8,12,22-23,25H,7,9H2,1-2H3
InChIKeyBHQTZCMYVFHBHB-UHFFFAOYSA-N
XLogP3.18
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione with MolForge

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Related Compounds

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CID 59369310
2-[(3S)-6-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 68009017
2-[6-[[3-(1,4-Dioxaspiro[4.5]dec-7-en-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77385575
2-[6-[[3-[2,6-Dimethyl-4-(oxan-4-ylmethylamino)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118054473
2-[6-[[3-[2-(4-Acetamidophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141377373
2-[6-[[2-(4-Methylphenyl)-1,3-dihydroisoindol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 144399147
3-benzyl-7-hydroxy-4-methyl-8-{[(4-methylphenyl)amino]methyl}-2H-chromen-2-one
CID 8035134
[7-hydroxy-4-methyl-2-oxo-8-({[4-(propan-2-yl)phenyl]amino}methyl)-2H-chromen-3-yl]acetic acid
CID 16407589
Methyl 2-[8-[(4-butylanilino)methyl]-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate
CID 16408192
(4-Butylphenyl)-[[7-hydroxy-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-8-yl]methyl]azanium chloride
CID 16416334
7-hydroxy-6-[[4-(morpholin-4-ium-4-ylmethyl)anilino]methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one chloride
CID 16422504

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione?
The IUPAC name of 6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione (CID 54687683) is 6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione.
What is the SMILES notation for 6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione?
The canonical SMILES for 6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione is COc1cc2c(c3oc(=O)c(CNc4ccc(C)cc4)c(O)c13)C1CC(=O)OC1O2.
What is the InChIKey of 6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione?
The InChIKey is BHQTZCMYVFHBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO7/c1-10-3-5-11(6-4-10)23-9-13-19(25)18-14(27-2)8-15-17(20(18)30-21(13)26)12-7-16(24)29-22(12)28-15/h3-6,8,12,22-23,25H,7,9H2,1-2H3.
What are the key properties of 6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione?
6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione has a molecular weight of 409.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8-methoxy-5-[(4-methylanilino)methyl]-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraene-4,14-dione is sourced from PubChem (CID 54687683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).