1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one

C31H29NO8 — CID 14192330

IUPAC1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one
SMILESCOc1cc2oc(=O)ccc2cc1C(C=C(C)C)c1c(O)cc2c(c1O)c(=O)c1ccc(OC)c(OC)c1n2C
InChIInChI=1S/C31H29NO8/c1-15(2)11-19(18-12-16-7-10-25(34)40-23(16)14-24(18)38-5)26-21(33)13-20-27(30(26)36)29(35)17-8-9-22(37-4)31(39-6)28(17)32(20)3/h7-14,19,33,36H,1-6H3
InChIKeySQUPQXKNYFRPAB-UHFFFAOYSA-N
MW543.57 g/mol
LogP5.33
Rot. Bonds6

About 1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one

1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one (PubChem CID 14192330) has the molecular formula C31H29NO8 and a molecular weight of 543.57 g/mol. Its IUPAC name is 1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one.

Molecular Properties

Compound Name1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one
PubChem CID14192330
Molecular FormulaC31H29NO8
Molecular Weight543.57 g/mol
Exact Mass543.19
IUPAC Name1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one
SMILESCOc1cc2oc(=O)ccc2cc1C(C=C(C)C)c1c(O)cc2c(c1O)c(=O)c1ccc(OC)c(OC)c1n2C
InChIInChI=1S/C31H29NO8/c1-15(2)11-19(18-12-16-7-10-25(34)40-23(16)14-24(18)38-5)26-21(33)13-20-27(30(26)36)29(35)17-8-9-22(37-4)31(39-6)28(17)32(20)3/h7-14,19,33,36H,1-6H3
InChIKeySQUPQXKNYFRPAB-UHFFFAOYSA-N
XLogP5.33
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one?
The IUPAC name of 1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one (CID 14192330) is 1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one.
What is the SMILES notation for 1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one?
The canonical SMILES for 1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one is COc1cc2oc(=O)ccc2cc1C(C=C(C)C)c1c(O)cc2c(c1O)c(=O)c1ccc(OC)c(OC)c1n2C.
What is the InChIKey of 1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one?
The InChIKey is SQUPQXKNYFRPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO8/c1-15(2)11-19(18-12-16-7-10-25(34)40-23(16)14-24(18)38-5)26-21(33)13-20-27(30(26)36)29(35)17-8-9-22(37-4)31(39-6)28(17)32(20)3/h7-14,19,33,36H,1-6H3.
What are the key properties of 1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one?
1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one has a molecular weight of 543.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one is sourced from PubChem (CID 14192330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).