[3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide

C20H16NO5- — CID 163670495

IUPAC[3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide
SMILESC=C(OC)c1ccc(OC(=O)c2cc3cc(C[NH-])ccc3oc2=O)cc1
InChIInChI=1S/C20H16NO5/c1-12(24-2)14-4-6-16(7-5-14)25-19(22)17-10-15-9-13(11-21)3-8-18(15)26-20(17)23/h3-10,21H,1,11H2,2H3/q-1
InChIKeyJCCPMEPSIXWTGI-UHFFFAOYSA-N
MW350.35 g/mol
LogP4.18
Rot. Bonds5

About [3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide

[3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide (PubChem CID 163670495) has the molecular formula C20H16NO5- and a molecular weight of 350.35 g/mol. Its IUPAC name is [3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide.

Molecular Properties

Compound Name[3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide
PubChem CID163670495
Molecular FormulaC20H16NO5-
Molecular Weight350.35 g/mol
Exact Mass350.10
IUPAC Name[3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide
SMILESC=C(OC)c1ccc(OC(=O)c2cc3cc(C[NH-])ccc3oc2=O)cc1
InChIInChI=1S/C20H16NO5/c1-12(24-2)14-4-6-16(7-5-14)25-19(22)17-10-15-9-13(11-21)3-8-18(15)26-20(17)23/h3-10,21H,1,11H2,2H3/q-1
InChIKeyJCCPMEPSIXWTGI-UHFFFAOYSA-N
XLogP4.18
TPSA89.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate
CID 19132487
(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate
CID 129041847
[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane
CID 170567465
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170319662
(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 71502871
[4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170567445
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
(6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate
CID 177371478
(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
CID 90170031
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide?
The IUPAC name of [3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide (CID 163670495) is [3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide.
What is the SMILES notation for [3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide?
The canonical SMILES for [3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide is C=C(OC)c1ccc(OC(=O)c2cc3cc(C[NH-])ccc3oc2=O)cc1.
What is the InChIKey of [3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide?
The InChIKey is JCCPMEPSIXWTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO5/c1-12(24-2)14-4-6-16(7-5-14)25-19(22)17-10-15-9-13(11-21)3-8-18(15)26-20(17)23/h3-10,21H,1,11H2,2H3/q-1.
What are the key properties of [3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide?
[3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide has a molecular weight of 350.35 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide is sourced from PubChem (CID 163670495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).