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

C18H20ClNO4 — CID 5389292

IUPAC2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCCC2
InChIInChI=1S/C18H20ClNO4/c19-15-9-13-11-3-1-2-4-12(11)18(22)24-17(13)14(16(15)21)10-20-5-7-23-8-6-20/h9,21H,1-8,10H2
InChIKeyINRMSLZELQFEHY-UHFFFAOYSA-N
MW349.81 g/mol
LogP2.86
Rot. Bonds2

About 2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 5389292) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is 2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID5389292
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Name2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCCC2
InChIInChI=1S/C18H20ClNO4/c19-15-9-13-11-3-1-2-4-12(11)18(22)24-17(13)14(16(15)21)10-20-5-7-23-8-6-20/h9,21H,1-8,10H2
InChIKeyINRMSLZELQFEHY-UHFFFAOYSA-N
XLogP2.86
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 52.86
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 2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 5389292) is 2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCCC2.
What is the InChIKey of 2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is INRMSLZELQFEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c19-15-9-13-11-3-1-2-4-12(11)18(22)24-17(13)14(16(15)21)10-20-5-7-23-8-6-20/h9,21H,1-8,10H2.
What are the key properties of 2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 349.81 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 5389292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).