4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one

C20H19NO3 — CID 5398511

IUPAC4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one
SMILESC=CCN(CC=C)Cc1c(O)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C20H19NO3/c1-3-11-21(12-4-2)13-17-18(22)10-9-15-14-7-5-6-8-16(14)20(23)24-19(15)17/h3-10,22H,1-2,11-13H2
InChIKeyMHMJKBVYSKCGGB-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.83
Rot. Bonds6

About 4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one

4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one (PubChem CID 5398511) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one
PubChem CID5398511
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one
SMILESC=CCN(CC=C)Cc1c(O)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C20H19NO3/c1-3-11-21(12-4-2)13-17-18(22)10-9-15-14-7-5-6-8-16(14)20(23)24-19(15)17/h3-10,22H,1-2,11-13H2
InChIKeyMHMJKBVYSKCGGB-UHFFFAOYSA-N
XLogP3.83
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one?
The IUPAC name of 4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one (CID 5398511) is 4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one.
What is the SMILES notation for 4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one?
The canonical SMILES for 4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one is C=CCN(CC=C)Cc1c(O)ccc2c1oc(=O)c1ccccc12.
What is the InChIKey of 4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one?
The InChIKey is MHMJKBVYSKCGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-11-21(12-4-2)13-17-18(22)10-9-15-14-7-5-6-8-16(14)20(23)24-19(15)17/h3-10,22H,1-2,11-13H2.
What are the key properties of 4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one?
4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one has a molecular weight of 321.38 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(prop-2-enyl)amino]methyl]-3-hydroxybenzo[c]chromen-6-one is sourced from PubChem (CID 5398511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).