(4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione

C25H17NO4 — CID 7160228

IUPAC(4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione
SMILESC/C(=N\c1ccc2c(c1)C(=O)[C@H]1C=CC=C[C@H]1C2=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C25H17NO4/c1-14(20-12-15-6-2-5-9-22(15)30-25(20)29)26-16-10-11-19-21(13-16)24(28)18-8-4-3-7-17(18)23(19)27/h2-13,17-18H,1H3/b26-14+/t17-,18+/m1/s1
InChIKeyQNXZAMGUPFACBX-UTMDGHJCSA-N
MW395.41 g/mol
LogP4.67
Rot. Bonds2

About (4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione

(4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione (PubChem CID 7160228) has the molecular formula C25H17NO4 and a molecular weight of 395.41 g/mol. Its IUPAC name is (4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione.

Molecular Properties

Compound Name(4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione
PubChem CID7160228
Molecular FormulaC25H17NO4
Molecular Weight395.41 g/mol
Exact Mass395.12
IUPAC Name(4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione
SMILESC/C(=N\c1ccc2c(c1)C(=O)[C@H]1C=CC=C[C@H]1C2=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C25H17NO4/c1-14(20-12-15-6-2-5-9-22(15)30-25(20)29)26-16-10-11-19-21(13-16)24(28)18-8-4-3-7-17(18)23(19)27/h2-13,17-18H,1H3/b26-14+/t17-,18+/m1/s1
InChIKeyQNXZAMGUPFACBX-UTMDGHJCSA-N
XLogP4.67
TPSA76.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4aR,9aS)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione
CID 7160229
(4aS,9aS)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione
CID 7160230
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
3-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]chromen-2-one
CID 2751679
3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one
CID 50741718
3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one
CID 75541771
3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one
CID 95242333
2-oxochromene-3-carboxylic acid
CID 161011590
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
(2Z)-2-[1-(2-oxochromen-3-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135996955
3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one
CID 139225160
4a,9a-dihydroanthracene-9,10-dione;ethane
CID 90920478

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione?
The IUPAC name of (4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione (CID 7160228) is (4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione.
What is the SMILES notation for (4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione?
The canonical SMILES for (4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione is C/C(=N\c1ccc2c(c1)C(=O)[C@H]1C=CC=C[C@H]1C2=O)c1cc2ccccc2oc1=O.
What is the InChIKey of (4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione?
The InChIKey is QNXZAMGUPFACBX-UTMDGHJCSA-N. The full InChI is InChI=1S/C25H17NO4/c1-14(20-12-15-6-2-5-9-22(15)30-25(20)29)26-16-10-11-19-21(13-16)24(28)18-8-4-3-7-17(18)23(19)27/h2-13,17-18H,1H3/b26-14+/t17-,18+/m1/s1.
What are the key properties of (4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione?
(4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione has a molecular weight of 395.41 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione is sourced from PubChem (CID 7160228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).