2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C21H20ClNO3 — CID 87716731

IUPAC2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC(C)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC(c1ccccn1)C3
InChIInChI=1S/C21H20ClNO3/c1-12(2)25-20-11-19-15(10-17(20)22)14-7-6-13(9-16(14)21(24)26-19)18-5-3-4-8-23-18/h3-5,8,10-13H,6-7,9H2,1-2H3
InChIKeyROEOIMRKJCUDSE-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.90
Rot. Bonds3

About 2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 87716731) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID87716731
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Name2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC(C)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC(c1ccccn1)C3
InChIInChI=1S/C21H20ClNO3/c1-12(2)25-20-11-19-15(10-17(20)22)14-7-6-13(9-16(14)21(24)26-19)18-5-3-4-8-23-18/h3-5,8,10-13H,6-7,9H2,1-2H3
InChIKeyROEOIMRKJCUDSE-UHFFFAOYSA-N
XLogP4.90
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 87716731) is 2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CC(C)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC(c1ccccn1)C3.
What is the InChIKey of 2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is ROEOIMRKJCUDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-12(2)25-20-11-19-15(10-17(20)22)14-7-6-13(9-16(14)21(24)26-19)18-5-3-4-8-23-18/h3-5,8,10-13H,6-7,9H2,1-2H3.
What are the key properties of 2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 369.85 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-propan-2-yloxy-8-pyridin-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 87716731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).