2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one

C32H37NO6 — CID 122177812

IUPAC2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one
SMILESCOc1cc2oc(-c3ccc(OCCCCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIInChI=1S/C32H37NO6/c1-33(22-23-12-8-7-9-13-23)18-10-5-6-11-19-38-25-16-14-24(15-17-25)27-20-26(34)30-28(39-27)21-29(35-2)31(36-3)32(30)37-4/h7-9,12-17,20-21H,5-6,10-11,18-19,22H2,1-4H3
InChIKeyDZMRMIOJIWWZHJ-UHFFFAOYSA-N
MW531.65 g/mol
LogP6.56
Rot. Bonds14

About 2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one

2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one (PubChem CID 122177812) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one.

Molecular Properties

Compound Name2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one
PubChem CID122177812
Molecular FormulaC32H37NO6
Molecular Weight531.65 g/mol
Exact Mass531.26
IUPAC Name2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one
SMILESCOc1cc2oc(-c3ccc(OCCCCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIInChI=1S/C32H37NO6/c1-33(22-23-12-8-7-9-13-23)18-10-5-6-11-19-38-25-16-14-24(15-17-25)27-20-26(34)30-28(39-27)21-29(35-2)31(36-3)32(30)37-4/h7-9,12-17,20-21H,5-6,10-11,18-19,22H2,1-4H3
InChIKeyDZMRMIOJIWWZHJ-UHFFFAOYSA-N
XLogP6.56
TPSA70.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one?
The IUPAC name of 2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one (CID 122177812) is 2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one.
What is the SMILES notation for 2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one?
The canonical SMILES for 2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one is COc1cc2oc(-c3ccc(OCCCCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC.
What is the InChIKey of 2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one?
The InChIKey is DZMRMIOJIWWZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO6/c1-33(22-23-12-8-7-9-13-23)18-10-5-6-11-19-38-25-16-14-24(15-17-25)27-20-26(34)30-28(39-27)21-29(35-2)31(36-3)32(30)37-4/h7-9,12-17,20-21H,5-6,10-11,18-19,22H2,1-4H3.
What are the key properties of 2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one?
2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one has a molecular weight of 531.65 g/mol, XLogP of 6.56, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one is sourced from PubChem (CID 122177812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).