7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C27H32N2O4 — CID 56966475

IUPAC7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIInChI=1S/C27H32N2O4/c1-31-25-10-3-2-9-24(25)29-16-14-28(15-17-29)13-4-5-18-32-20-11-12-22-21-7-6-8-23(21)27(30)33-26(22)19-20/h2-3,9-12,19H,4-8,13-18H2,1H3
InChIKeyZOEBHIRPMYPPES-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.27
Rot. Bonds8

About 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 56966475) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID56966475
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIInChI=1S/C27H32N2O4/c1-31-25-10-3-2-9-24(25)29-16-14-28(15-17-29)13-4-5-18-32-20-11-12-22-21-7-6-8-23(21)27(30)33-26(22)19-20/h2-3,9-12,19H,4-8,13-18H2,1H3
InChIKeyZOEBHIRPMYPPES-UHFFFAOYSA-N
XLogP4.27
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 56966475) is 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2)CCC4)CC1.
What is the InChIKey of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is ZOEBHIRPMYPPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-31-25-10-3-2-9-24(25)29-16-14-28(15-17-29)13-4-5-18-32-20-11-12-22-21-7-6-8-23(21)27(30)33-26(22)19-20/h2-3,9-12,19H,4-8,13-18H2,1H3.
What are the key properties of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 448.56 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 56966475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).