methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate

C32H42O9 — CID 67780549

IUPACmethyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate
SMILESCCCc1c(OCCCCCOC(Cc2ccc(OCCCC(=O)OC)cc2)C(=O)OC)ccc2c1OCCC2=O
InChIInChI=1S/C32H42O9/c1-4-9-26-28(16-15-25-27(33)17-21-41-31(25)26)39-18-6-5-7-19-40-29(32(35)37-3)22-23-11-13-24(14-12-23)38-20-8-10-30(34)36-2/h11-16,29H,4-10,17-22H2,1-3H3
InChIKeyRPVWESHEBOHYKB-UHFFFAOYSA-N
MW570.68 g/mol
LogP5.29
Rot. Bonds18

About methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate

methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate (PubChem CID 67780549) has the molecular formula C32H42O9 and a molecular weight of 570.68 g/mol. Its IUPAC name is methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate
PubChem CID67780549
Molecular FormulaC32H42O9
Molecular Weight570.68 g/mol
Exact Mass570.28
IUPAC Namemethyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate
SMILESCCCc1c(OCCCCCOC(Cc2ccc(OCCCC(=O)OC)cc2)C(=O)OC)ccc2c1OCCC2=O
InChIInChI=1S/C32H42O9/c1-4-9-26-28(16-15-25-27(33)17-21-41-31(25)26)39-18-6-5-7-19-40-29(32(35)37-3)22-23-11-13-24(14-12-23)38-20-8-10-30(34)36-2/h11-16,29H,4-10,17-22H2,1-3H3
InChIKeyRPVWESHEBOHYKB-UHFFFAOYSA-N
XLogP5.29
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate 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

3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid
CID 19921949
6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid
CID 67876071
3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid
CID 19922128
3-[5-chloro-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid
CID 15295000
methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate
CID 67592058
methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 54519655
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
[7-oxo-4-[4-oxo-4-(7-oxo-4-pentadecoxycyclohepta-1,3,5-trien-1-yl)oxybutoxy]cyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101189622
methyl 4-[4-[3-(ethylamino)butyl]phenoxy]butanoate
CID 60881948
3-[2-(2-carboxyethyl)-7-decoxy-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid
CID 15157481
methyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate
CID 54769790
(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate
CID 14985204

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate (CID 67780549) is methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate is CCCc1c(OCCCCCOC(Cc2ccc(OCCCC(=O)OC)cc2)C(=O)OC)ccc2c1OCCC2=O.
What is the InChIKey of methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate?
The InChIKey is RPVWESHEBOHYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O9/c1-4-9-26-28(16-15-25-27(33)17-21-41-31(25)26)39-18-6-5-7-19-40-29(32(35)37-3)22-23-11-13-24(14-12-23)38-20-8-10-30(34)36-2/h11-16,29H,4-10,17-22H2,1-3H3.
What are the key properties of methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate?
methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate has a molecular weight of 570.68 g/mol, XLogP of 5.29, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate is sourced from PubChem (CID 67780549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).