(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate

C27H30O6 — CID 2071888

IUPAC(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
SMILESCCCCOc1ccc(CCC(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc1OCC
InChIInChI=1S/C27H30O6/c1-3-5-15-31-23-13-9-18(16-25(23)30-4-2)10-14-26(28)32-19-11-12-21-20-7-6-8-22(20)27(29)33-24(21)17-19/h9,11-13,16-17H,3-8,10,14-15H2,1-2H3
InChIKeyNVUCUOFZEBGOFR-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.40
Rot. Bonds10

About (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate (PubChem CID 2071888) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate.

Molecular Properties

Compound Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
PubChem CID2071888
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
SMILESCCCCOc1ccc(CCC(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc1OCC
InChIInChI=1S/C27H30O6/c1-3-5-15-31-23-13-9-18(16-25(23)30-4-2)10-14-26(28)32-19-11-12-21-20-7-6-8-22(20)27(29)33-24(21)17-19/h9,11-13,16-17H,3-8,10,14-15H2,1-2H3
InChIKeyNVUCUOFZEBGOFR-UHFFFAOYSA-N
XLogP5.40
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate 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

(4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 2071877
(4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 2071868
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate
CID 22831096
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
[4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 19237022
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 16561146
ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
CID 4187099
naphthalen-2-yl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7926793
(2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7698711

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate?
The IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate (CID 2071888) is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate.
What is the SMILES notation for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate?
The canonical SMILES for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate is CCCCOc1ccc(CCC(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc1OCC.
What is the InChIKey of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate?
The InChIKey is NVUCUOFZEBGOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O6/c1-3-5-15-31-23-13-9-18(16-25(23)30-4-2)10-14-26(28)32-19-11-12-21-20-7-6-8-22(20)27(29)33-24(21)17-19/h9,11-13,16-17H,3-8,10,14-15H2,1-2H3.
What are the key properties of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate?
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate has a molecular weight of 450.53 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate is sourced from PubChem (CID 2071888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).