[4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate

C25H20O7 — CID 11999398

IUPAC[4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate
SMILESCOc1cc2c(oc(=O)c3cc(C(C)=O)ccc32)c(Cc2ccc(OC(C)=O)cc2)c1O
InChIInChI=1S/C25H20O7/c1-13(26)16-6-9-18-19-12-22(30-3)23(28)21(24(19)32-25(29)20(18)11-16)10-15-4-7-17(8-5-15)31-14(2)27/h4-9,11-12,28H,10H2,1-3H3
InChIKeySOOFYBSDFMIKJR-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.38
Rot. Bonds5

About [4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate

[4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate (PubChem CID 11999398) has the molecular formula C25H20O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is [4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate
PubChem CID11999398
Molecular FormulaC25H20O7
Molecular Weight432.43 g/mol
Exact Mass432.12
IUPAC Name[4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate
SMILESCOc1cc2c(oc(=O)c3cc(C(C)=O)ccc32)c(Cc2ccc(OC(C)=O)cc2)c1O
InChIInChI=1S/C25H20O7/c1-13(26)16-6-9-18-19-12-22(30-3)23(28)21(24(19)32-25(29)20(18)11-16)10-15-4-7-17(8-5-15)31-14(2)27/h4-9,11-12,28H,10H2,1-3H3
InChIKeySOOFYBSDFMIKJR-UHFFFAOYSA-N
XLogP4.38
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-acetyl-3-[(4-fluorophenyl)methoxy]-2-methoxybenzo[c]chromen-6-one
CID 11999750
8-acetyl-3-methoxy-2-methylbenzo[c]chromen-6-one
CID 20596096
(7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872975
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)acetamide
CID 175862262
2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid
CID 123611050
8-acetyl-3-(3,4-dihydropyridin-3-ylmethoxy)-2-methoxybenzo[c]chromen-6-one
CID 89367452
8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 66645164
methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate
CID 134867768
(2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate
CID 789612
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
7,8-dimethoxy-3-(4-methoxybenzoyl)chromen-2-one
CID 154947659

Frequently Asked Questions

What is the IUPAC name of [4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate?
The IUPAC name of [4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate (CID 11999398) is [4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate?
The canonical SMILES for [4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate is COc1cc2c(oc(=O)c3cc(C(C)=O)ccc32)c(Cc2ccc(OC(C)=O)cc2)c1O.
What is the InChIKey of [4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate?
The InChIKey is SOOFYBSDFMIKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O7/c1-13(26)16-6-9-18-19-12-22(30-3)23(28)21(24(19)32-25(29)20(18)11-16)10-15-4-7-17(8-5-15)31-14(2)27/h4-9,11-12,28H,10H2,1-3H3.
What are the key properties of [4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate?
[4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate has a molecular weight of 432.43 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(8-acetyl-3-hydroxy-2-methoxy-6-oxobenzo[c]chromen-4-yl)methyl]phenyl] acetate is sourced from PubChem (CID 11999398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).