[8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate

C30H22N2O6 — CID 139992534

IUPAC[8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate
SMILESCc1c(-c2ccccc2)oc2c(OC(=O)c3ccc(N)cc3)cc(OC(=O)c3ccc(N)cc3)cc2c1=O
InChIInChI=1S/C30H22N2O6/c1-17-26(33)24-15-23(36-29(34)19-7-11-21(31)12-8-19)16-25(37-30(35)20-9-13-22(32)14-10-20)28(24)38-27(17)18-5-3-2-4-6-18/h2-16H,31-32H2,1H3
InChIKeyBTGWRVCIXRDRSK-UHFFFAOYSA-N
MW506.51 g/mol
LogP5.37
Rot. Bonds5

About [8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate

[8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate (PubChem CID 139992534) has the molecular formula C30H22N2O6 and a molecular weight of 506.51 g/mol. Its IUPAC name is [8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate
PubChem CID139992534
Molecular FormulaC30H22N2O6
Molecular Weight506.51 g/mol
Exact Mass506.15
IUPAC Name[8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate
SMILESCc1c(-c2ccccc2)oc2c(OC(=O)c3ccc(N)cc3)cc(OC(=O)c3ccc(N)cc3)cc2c1=O
InChIInChI=1S/C30H22N2O6/c1-17-26(33)24-15-23(36-29(34)19-7-11-21(31)12-8-19)16-25(37-30(35)20-9-13-22(32)14-10-20)28(24)38-27(17)18-5-3-2-4-6-18/h2-16H,31-32H2,1H3
InChIKeyBTGWRVCIXRDRSK-UHFFFAOYSA-N
XLogP5.37
TPSA134.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
CID 19972429
1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 8766098
[4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate
CID 139992676
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
2-(dimethylamino)ethyl 6-chloro-3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 13335987
8-amino-3-methyl-2-phenylchromen-4-one
CID 19972808
2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 46642244
8-(1-aminoethyl)-3,6-dimethyl-2-phenylchromen-4-one
CID 166111500
8-[(1R)-1-hydroxyethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 166111304
(8-methyl-4-oxo-2-phenylchromen-7-yl) benzoate
CID 71602857
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18098557

Frequently Asked Questions

What is the IUPAC name of [8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate?
The IUPAC name of [8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate (CID 139992534) is [8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate.
What is the SMILES notation for [8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate?
The canonical SMILES for [8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate is Cc1c(-c2ccccc2)oc2c(OC(=O)c3ccc(N)cc3)cc(OC(=O)c3ccc(N)cc3)cc2c1=O.
What is the InChIKey of [8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate?
The InChIKey is BTGWRVCIXRDRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O6/c1-17-26(33)24-15-23(36-29(34)19-7-11-21(31)12-8-19)16-25(37-30(35)20-9-13-22(32)14-10-20)28(24)38-27(17)18-5-3-2-4-6-18/h2-16H,31-32H2,1H3.
What are the key properties of [8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate?
[8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate has a molecular weight of 506.51 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate is sourced from PubChem (CID 139992534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).