2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one

C29H37NO5 — CID 127036654

IUPAC2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCC4)cc3o2)cc1OC
InChIInChI=1S/C29H37NO5/c1-32-26-14-11-22(19-29(26)33-2)27-21-25(31)24-13-12-23(20-28(24)35-27)34-18-10-6-4-3-5-7-15-30-16-8-9-17-30/h11-14,19-21H,3-10,15-18H2,1-2H3
InChIKeyKVFWGUPLAOZNQY-UHFFFAOYSA-N
MW479.62 g/mol
LogP6.29
Rot. Bonds13

About 2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one

2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one (PubChem CID 127036654) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one
PubChem CID127036654
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Name2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCC4)cc3o2)cc1OC
InChIInChI=1S/C29H37NO5/c1-32-26-14-11-22(19-29(26)33-2)27-21-25(31)24-13-12-23(20-28(24)35-27)34-18-10-6-4-3-5-7-15-30-16-8-9-17-30/h11-14,19-21H,3-10,15-18H2,1-2H3
InChIKeyKVFWGUPLAOZNQY-UHFFFAOYSA-N
XLogP6.29
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one
CID 69029207
5-methoxy-2-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-4-one
CID 147416054
6-(6-piperidin-1-ylhexoxy)-2-pyridin-4-ylchromen-4-one
CID 14983050
6,7-dimethoxy-2-[4-(pyrrolidin-1-ylmethyl)phenyl]chromen-4-one
CID 118708574
2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide
CID 134138095
2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one
CID 57439571
2-(3,4-dimethoxyphenyl)chromen-4-one
CID 158873505
6-amino-2-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
CID 72705992
6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one
CID 162675540
2-(4-hydroxyphenyl)-7-(2-morpholin-4-ylethoxy)chromen-4-one
CID 162359881
1-[2-[7-[2-(azetidin-1-yl)ethoxy]dibenzofuran-3-yl]oxyethyl]azetidine
CID 57439372
1-[3-[7-[3-(azetidin-1-yl)propoxy]dibenzofuran-2-yl]oxypropyl]azetidine
CID 57439391

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one (CID 127036654) is 2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one is COc1ccc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCC4)cc3o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one?
The InChIKey is KVFWGUPLAOZNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO5/c1-32-26-14-11-22(19-29(26)33-2)27-21-25(31)24-13-12-23(20-28(24)35-27)34-18-10-6-4-3-5-7-15-30-16-8-9-17-30/h11-14,19-21H,3-10,15-18H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one?
2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one has a molecular weight of 479.62 g/mol, XLogP of 6.29, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one is sourced from PubChem (CID 127036654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).