[3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate

C30H22N2O7 — CID 139992886

IUPAC[3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate
SMILESCOc1ccc2c(=O)cc(-c3ccc(OC(=O)c4cccc(N)c4)cc3OC(=O)c3cccc(N)c3)oc2c1
InChIInChI=1S/C30H22N2O7/c1-36-21-8-10-23-25(33)16-28(38-26(23)14-21)24-11-9-22(37-29(34)17-4-2-6-19(31)12-17)15-27(24)39-30(35)18-5-3-7-20(32)13-18/h2-16H,31-32H2,1H3
InChIKeyJVDJJIOLNQROIX-UHFFFAOYSA-N
MW522.51 g/mol
LogP5.07
Rot. Bonds6

About [3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate

[3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate (PubChem CID 139992886) has the molecular formula C30H22N2O7 and a molecular weight of 522.51 g/mol. Its IUPAC name is [3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate.

Molecular Properties

Compound Name[3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate
PubChem CID139992886
Molecular FormulaC30H22N2O7
Molecular Weight522.51 g/mol
Exact Mass522.14
IUPAC Name[3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate
SMILESCOc1ccc2c(=O)cc(-c3ccc(OC(=O)c4cccc(N)c4)cc3OC(=O)c3cccc(N)c3)oc2c1
InChIInChI=1S/C30H22N2O7/c1-36-21-8-10-23-25(33)16-28(38-26(23)14-21)24-11-9-22(37-29(34)17-4-2-6-19(31)12-17)15-27(24)39-30(35)18-5-3-7-20(32)13-18/h2-16H,31-32H2,1H3
InChIKeyJVDJJIOLNQROIX-UHFFFAOYSA-N
XLogP5.07
TPSA144.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906943
methyl 7-methoxy-4-oxochromene-2-carboxylate
CID 739444
(2-oxochromen-7-yl) 3-methoxybenzoate
CID 906993
2-(2-amino-5-methoxyphenyl)chromen-4-one
CID 155414539
[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate
CID 44963593
N-[2-(2-ethoxyphenyl)-4-oxochromen-7-yl]-4-methoxybenzamide
CID 98476056
N-[2-(4-ethoxyphenyl)-4-oxochromen-7-yl]-3-methoxybenzamide
CID 18568882
[4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate
CID 139992676
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
6-methoxy-2-(2-methoxyphenyl)chromen-4-one
CID 676288
2-(4-bromophenyl)-7-methoxychromen-4-one
CID 25032618
(4-oxochromen-7-yl) 4-methoxybenzoate
CID 134096425

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate?
The IUPAC name of [3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate (CID 139992886) is [3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate.
What is the SMILES notation for [3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate?
The canonical SMILES for [3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate is COc1ccc2c(=O)cc(-c3ccc(OC(=O)c4cccc(N)c4)cc3OC(=O)c3cccc(N)c3)oc2c1.
What is the InChIKey of [3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate?
The InChIKey is JVDJJIOLNQROIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O7/c1-36-21-8-10-23-25(33)16-28(38-26(23)14-21)24-11-9-22(37-29(34)17-4-2-6-19(31)12-17)15-27(24)39-30(35)18-5-3-7-20(32)13-18/h2-16H,31-32H2,1H3.
What are the key properties of [3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate?
[3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate has a molecular weight of 522.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminobenzoyl)oxy-4-(7-methoxy-4-oxochromen-2-yl)phenyl] 3-aminobenzoate is sourced from PubChem (CID 139992886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).