[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate

C22H24N2O5 — CID 163070434

IUPAC[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate
SMILESCOc1ccc(-c2coc3cc(OC(=O)C(N)CCCCN)ccc3c2=O)cc1
InChIInChI=1S/C22H24N2O5/c1-27-15-7-5-14(6-8-15)18-13-28-20-12-16(9-10-17(20)21(18)25)29-22(26)19(24)4-2-3-11-23/h5-10,12-13,19H,2-4,11,23-24H2,1H3
InChIKeyWSXZMNZWXLNIPA-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.83
Rot. Bonds8

About [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate

[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate (PubChem CID 163070434) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate
PubChem CID163070434
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate
SMILESCOc1ccc(-c2coc3cc(OC(=O)C(N)CCCCN)ccc3c2=O)cc1
InChIInChI=1S/C22H24N2O5/c1-27-15-7-5-14(6-8-15)18-13-28-20-12-16(9-10-17(20)21(18)25)29-22(26)19(24)4-2-3-11-23/h5-10,12-13,19H,2-4,11,23-24H2,1H3
InChIKeyWSXZMNZWXLNIPA-UHFFFAOYSA-N
XLogP2.83
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate?
The IUPAC name of [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate (CID 163070434) is [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate?
The canonical SMILES for [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate is COc1ccc(-c2coc3cc(OC(=O)C(N)CCCCN)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate?
The InChIKey is WSXZMNZWXLNIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-27-15-7-5-14(6-8-15)18-13-28-20-12-16(9-10-17(20)21(18)25)29-22(26)19(24)4-2-3-11-23/h5-10,12-13,19H,2-4,11,23-24H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate?
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate has a molecular weight of 396.44 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,6-diaminohexanoate is sourced from PubChem (CID 163070434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).