[4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate

C24H20N2O5 — CID 139992676

IUPAC[4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate
SMILESCOc1ccc2c(=O)c(C)c(-c3ccc(OC(=O)c4cc(N)cc(N)c4)cc3)oc2c1
InChIInChI=1S/C24H20N2O5/c1-13-22(27)20-8-7-19(29-2)12-21(20)31-23(13)14-3-5-18(6-4-14)30-24(28)15-9-16(25)11-17(26)10-15/h3-12H,25-26H2,1-2H3
InChIKeyOAIKTYAWNRGMPS-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.16
Rot. Bonds4

About [4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate

[4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate (PubChem CID 139992676) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is [4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate
PubChem CID139992676
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name[4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate
SMILESCOc1ccc2c(=O)c(C)c(-c3ccc(OC(=O)c4cc(N)cc(N)c4)cc3)oc2c1
InChIInChI=1S/C24H20N2O5/c1-13-22(27)20-8-7-19(29-2)12-21(20)31-23(13)14-3-5-18(6-4-14)30-24(28)15-9-16(25)11-17(26)10-15/h3-12H,25-26H2,1-2H3
InChIKeyOAIKTYAWNRGMPS-UHFFFAOYSA-N
XLogP4.16
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate
CID 139992536
7-hydroxy-2-(4-methoxyphenyl)-3-methylchromen-4-one
CID 139992853
2-[3,5-bis(4-aminophenoxy)phenyl]-7-methoxy-3-methylchromen-4-one
CID 139992545
(4-methoxyphenyl) 3,5-diaminobenzoate
CID 12995562
3-amino-7-methoxy-2-phenylchromen-4-one
CID 101481005
(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906943
ethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate
CID 102440774
[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 7742740
7-methoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carbonitrile
CID 71378369
methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate
CID 13375743
[8-(4-aminobenzoyl)oxy-3-methyl-4-oxo-2-phenylchromen-6-yl] 4-aminobenzoate
CID 139992534
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
CID 44963557

Frequently Asked Questions

What is the IUPAC name of [4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate?
The IUPAC name of [4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate (CID 139992676) is [4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate.
What is the SMILES notation for [4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate?
The canonical SMILES for [4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate is COc1ccc2c(=O)c(C)c(-c3ccc(OC(=O)c4cc(N)cc(N)c4)cc3)oc2c1.
What is the InChIKey of [4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate?
The InChIKey is OAIKTYAWNRGMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-13-22(27)20-8-7-19(29-2)12-21(20)31-23(13)14-3-5-18(6-4-14)30-24(28)15-9-16(25)11-17(26)10-15/h3-12H,25-26H2,1-2H3.
What are the key properties of [4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate?
[4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate has a molecular weight of 416.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate is sourced from PubChem (CID 139992676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).