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

C31H35NO7 — CID 122177820

IUPAC2-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one
SMILESCCN(CCCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIInChI=1S/C31H35NO7/c1-5-32(20-22-10-6-7-11-25(22)35-2)16-8-9-17-38-23-14-12-21(13-15-23)26-18-24(33)29-27(39-26)19-28(36-3)31(37-4)30(29)34/h6-7,10-15,18-19,34H,5,8-9,16-17,20H2,1-4H3
InChIKeyQBYCNPOCPXMJCE-UHFFFAOYSA-N
MW533.62 g/mol
LogP5.87
Rot. Bonds13

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

2-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one (PubChem CID 122177820) has the molecular formula C31H35NO7 and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one
PubChem CID122177820
Molecular FormulaC31H35NO7
Molecular Weight533.62 g/mol
Exact Mass533.24
IUPAC Name2-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one
SMILESCCN(CCCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIInChI=1S/C31H35NO7/c1-5-32(20-22-10-6-7-11-25(22)35-2)16-8-9-17-38-23-14-12-21(13-15-23)26-18-24(33)29-27(39-26)19-28(36-3)31(37-4)30(29)34/h6-7,10-15,18-19,34H,5,8-9,16-17,20H2,1-4H3
InChIKeyQBYCNPOCPXMJCE-UHFFFAOYSA-N
XLogP5.87
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 55.87
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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Related Compounds

2-[3-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one
CID 122177846
5,6,7-trimethoxy-2-[4-[6-[(2-methoxyphenyl)methyl-methylamino]hexoxy]phenyl]chromen-4-one
CID 122177814
2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one
CID 122177812
5-hydroxy-6,7-dimethoxy-2-(4-phenylphenyl)chromen-4-one
CID 127039057
2-(4-fluorophenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
CID 57405805
6-ethoxy-5-hydroxy-7-methoxy-2-phenylchromen-4-one
CID 11209160
2-[4-[3-(dimethylamino)propoxy]phenyl]-5,7-dimethoxychromen-4-one
CID 90681219
methyl 2-(5-hydroxy-7-methoxy-4-oxo-2-phenylchromen-6-yl)oxyacetate
CID 141463684
8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one
CID 164861171
(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate
CID 58966182
5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one
CID 57398925
5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 154962907

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one?
The IUPAC name of 2-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one (CID 122177820) is 2-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one?
The canonical SMILES for 2-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one is CCN(CCCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC.
What is the InChIKey of 2-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one?
The InChIKey is QBYCNPOCPXMJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO7/c1-5-32(20-22-10-6-7-11-25(22)35-2)16-8-9-17-38-23-14-12-21(13-15-23)26-18-24(33)29-27(39-26)19-28(36-3)31(37-4)30(29)34/h6-7,10-15,18-19,34H,5,8-9,16-17,20H2,1-4H3.
What are the key properties of 2-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one?
2-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one has a molecular weight of 533.62 g/mol, XLogP of 5.87, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]phenyl]-5-hydroxy-6,7-dimethoxychromen-4-one is sourced from PubChem (CID 122177820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).