2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one

C30H33NO7 — CID 122177846

IUPAC2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one
SMILESCCN(CCCOc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1)Cc1ccccc1OC
InChIInChI=1S/C30H33NO7/c1-5-31(19-21-10-6-7-13-24(21)34-2)14-9-15-37-22-12-8-11-20(16-22)25-17-23(32)28-26(38-25)18-27(35-3)30(36-4)29(28)33/h6-8,10-13,16-18,33H,5,9,14-15,19H2,1-4H3
InChIKeyZTXCLPTZXVJBFR-UHFFFAOYSA-N
MW519.59 g/mol
LogP5.48
Rot. Bonds12

About 2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one

2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one (PubChem CID 122177846) has the molecular formula C30H33NO7 and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one
PubChem CID122177846
Molecular FormulaC30H33NO7
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC Name2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one
SMILESCCN(CCCOc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1)Cc1ccccc1OC
InChIInChI=1S/C30H33NO7/c1-5-31(19-21-10-6-7-13-24(21)34-2)14-9-15-37-22-12-8-11-20(16-22)25-17-23(32)28-26(38-25)18-27(35-3)30(36-4)29(28)33/h6-8,10-13,16-18,33H,5,9,14-15,19H2,1-4H3
InChIKeyZTXCLPTZXVJBFR-UHFFFAOYSA-N
XLogP5.48
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one?
The IUPAC name of 2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one (CID 122177846) is 2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one?
The canonical SMILES for 2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one is CCN(CCCOc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1)Cc1ccccc1OC.
What is the InChIKey of 2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one?
The InChIKey is ZTXCLPTZXVJBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO7/c1-5-31(19-21-10-6-7-13-24(21)34-2)14-9-15-37-22-12-8-11-20(16-22)25-17-23(32)28-26(38-25)18-27(35-3)30(36-4)29(28)33/h6-8,10-13,16-18,33H,5,9,14-15,19H2,1-4H3.
What are the key properties of 2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one?
2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one has a molecular weight of 519.59 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one is sourced from PubChem (CID 122177846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).