3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C18H21NO4 — CID 5381219

IUPAC3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCCC2
InChIInChI=1S/C18H21NO4/c20-16-6-5-13-12-3-1-2-4-14(12)18(21)23-17(13)15(16)11-19-7-9-22-10-8-19/h5-6,20H,1-4,7-11H2
InChIKeyPCZHTJNPPCHGQF-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.21
Rot. Bonds2

About 3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 5381219) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID5381219
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCCC2
InChIInChI=1S/C18H21NO4/c20-16-6-5-13-12-3-1-2-4-14(12)18(21)23-17(13)15(16)11-19-7-9-22-10-8-19/h5-6,20H,1-4,7-11H2
InChIKeyPCZHTJNPPCHGQF-UHFFFAOYSA-N
XLogP2.21
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 5381219) is 3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCCC2.
What is the InChIKey of 3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is PCZHTJNPPCHGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c20-16-6-5-13-12-3-1-2-4-14(12)18(21)23-17(13)15(16)11-19-7-9-22-10-8-19/h5-6,20H,1-4,7-11H2.
What are the key properties of 3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 315.37 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 5381219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).