[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate

C27H26NO10P — CID 53260418

IUPAC[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OP(=O)(OC)OC)c(OC)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C27H26NO10P/c1-32-19-8-6-7-16(13-19)20-14-18(10-11-22(20)33-2)26(29)28-21-15-17-9-12-23(38-39(31,35-4)36-5)25(34-3)24(17)37-27(21)30/h6-15H,1-5H3,(H,28,29)
InChIKeyOWNRAGXWTWMDDU-UHFFFAOYSA-N
MW555.48 g/mol
LogP5.52
Rot. Bonds10

About [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate

[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate (PubChem CID 53260418) has the molecular formula C27H26NO10P and a molecular weight of 555.48 g/mol. Its IUPAC name is [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate.

Molecular Properties

Compound Name[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate
PubChem CID53260418
Molecular FormulaC27H26NO10P
Molecular Weight555.48 g/mol
Exact Mass555.13
IUPAC Name[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OP(=O)(OC)OC)c(OC)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C27H26NO10P/c1-32-19-8-6-7-16(13-19)20-14-18(10-11-22(20)33-2)26(29)28-21-15-17-9-12-23(38-39(31,35-4)36-5)25(34-3)24(17)37-27(21)30/h6-15H,1-5H3,(H,28,29)
InChIKeyOWNRAGXWTWMDDU-UHFFFAOYSA-N
XLogP5.52
TPSA131.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate
CID 53260417
N-[7-[(4R,5R)-4,5-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 56659659
[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate
CID 53260574
N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 56666582
[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate
CID 56680247
N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53260253
N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53259052
tert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53261049
4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
CID 56680135
N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53260898
4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide
CID 53259596
4-methoxy-N-[6-methoxy-8-methyl-7-(5-methylcyclohex-2-en-1-yl)oxy-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide
CID 53260571

Frequently Asked Questions

What is the IUPAC name of [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate?
The IUPAC name of [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate (CID 53260418) is [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate.
What is the SMILES notation for [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate?
The canonical SMILES for [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OP(=O)(OC)OC)c(OC)c4oc3=O)ccc2OC)c1.
What is the InChIKey of [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate?
The InChIKey is OWNRAGXWTWMDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26NO10P/c1-32-19-8-6-7-16(13-19)20-14-18(10-11-22(20)33-2)26(29)28-21-15-17-9-12-23(38-39(31,35-4)36-5)25(34-3)24(17)37-27(21)30/h6-15H,1-5H3,(H,28,29).
What are the key properties of [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate?
[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate has a molecular weight of 555.48 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate is sourced from PubChem (CID 53260418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).