3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C27H32N2O4 — CID 90357101

IUPAC3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCOc1cccc(CN2CCN(CCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1
InChIInChI=1S/C27H32N2O4/c1-31-21-6-4-5-20(17-21)19-29-13-11-28(12-14-29)15-16-32-22-9-10-24-23-7-2-3-8-25(23)27(30)33-26(24)18-22/h4-6,9-10,17-18H,2-3,7-8,11-16,19H2,1H3
InChIKeyCACFQCMXTYRFGE-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.88
Rot. Bonds7

About 3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 90357101) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID90357101
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCOc1cccc(CN2CCN(CCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1
InChIInChI=1S/C27H32N2O4/c1-31-21-6-4-5-20(17-21)19-29-13-11-28(12-14-29)15-16-32-22-9-10-24-23-7-2-3-8-25(23)27(30)33-26(24)18-22/h4-6,9-10,17-18H,2-3,7-8,11-16,19H2,1H3
InChIKeyCACFQCMXTYRFGE-UHFFFAOYSA-N
XLogP3.88
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 90357101) is 3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is COc1cccc(CN2CCN(CCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1.
What is the InChIKey of 3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is CACFQCMXTYRFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-31-21-6-4-5-20(17-21)19-29-13-11-28(12-14-29)15-16-32-22-9-10-24-23-7-2-3-8-25(23)27(30)33-26(24)18-22/h4-6,9-10,17-18H,2-3,7-8,11-16,19H2,1H3.
What are the key properties of 3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 448.56 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 90357101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).