3-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C20H19NO3 — CID 118726189

IUPAC3-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(NCc3ccccc3O)ccc2c2c1CCCC2
InChIInChI=1S/C20H19NO3/c22-18-8-4-1-5-13(18)12-21-14-9-10-16-15-6-2-3-7-17(15)20(23)24-19(16)11-14/h1,4-5,8-11,21-22H,2-3,6-7,12H2
InChIKeyNQCAJYOGNIFWNF-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.99
Rot. Bonds3

About 3-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 118726189) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID118726189
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(NCc3ccccc3O)ccc2c2c1CCCC2
InChIInChI=1S/C20H19NO3/c22-18-8-4-1-5-13(18)12-21-14-9-10-16-15-6-2-3-7-17(15)20(23)24-19(16)11-14/h1,4-5,8-11,21-22H,2-3,6-7,12H2
InChIKeyNQCAJYOGNIFWNF-UHFFFAOYSA-N
XLogP3.99
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 118726189) is 3-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is O=c1oc2cc(NCc3ccccc3O)ccc2c2c1CCCC2.
What is the InChIKey of 3-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is NQCAJYOGNIFWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c22-18-8-4-1-5-13(18)12-21-14-9-10-16-15-6-2-3-7-17(15)20(23)24-19(16)11-14/h1,4-5,8-11,21-22H,2-3,6-7,12H2.
What are the key properties of 3-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 321.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 118726189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).