4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one

C17H18ClNO3 — CID 51360501

IUPAC4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one
SMILESC=CCN(CC=C)Cc1cc(=O)oc2cc(OC)c(Cl)cc12
InChIInChI=1S/C17H18ClNO3/c1-4-6-19(7-5-2)11-12-8-17(20)22-15-10-16(21-3)14(18)9-13(12)15/h4-5,8-10H,1-2,6-7,11H2,3H3
InChIKeyIGYXMFRXSRUXTR-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.63
Rot. Bonds7

About 4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one

4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one (PubChem CID 51360501) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one
PubChem CID51360501
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one
SMILESC=CCN(CC=C)Cc1cc(=O)oc2cc(OC)c(Cl)cc12
InChIInChI=1S/C17H18ClNO3/c1-4-6-19(7-5-2)11-12-8-17(20)22-15-10-16(21-3)14(18)9-13(12)15/h4-5,8-10H,1-2,6-7,11H2,3H3
InChIKeyIGYXMFRXSRUXTR-UHFFFAOYSA-N
XLogP3.63
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-hydroxy-7-methoxychromen-2-one
CID 57363219
4-(chloromethyl)-6,7-dimethoxychromen-2-one
CID 12070149
6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 2689304
6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one
CID 46801636
6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
CID 805749
2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 25272422
prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 23963113
4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one
CID 9297672
6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one
CID 78787562
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785
6-bromo-4-ethyl-7-methoxychromen-2-one
CID 130464576
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one?
The IUPAC name of 4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one (CID 51360501) is 4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one?
The canonical SMILES for 4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one is C=CCN(CC=C)Cc1cc(=O)oc2cc(OC)c(Cl)cc12.
What is the InChIKey of 4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one?
The InChIKey is IGYXMFRXSRUXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-4-6-19(7-5-2)11-12-8-17(20)22-15-10-16(21-3)14(18)9-13(12)15/h4-5,8-10H,1-2,6-7,11H2,3H3.
What are the key properties of 4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one?
4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one has a molecular weight of 319.79 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one is sourced from PubChem (CID 51360501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).