3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one

C20H16ClN3O3 — CID 21395783

IUPAC3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one
SMILESCOc1ccc2cc(-c3ccc(-n4nc(C)c(C)n4)c(Cl)c3)c(=O)oc2c1
InChIInChI=1S/C20H16ClN3O3/c1-11-12(2)23-24(22-11)18-7-5-13(9-17(18)21)16-8-14-4-6-15(26-3)10-19(14)27-20(16)25/h4-10H,1-3H3
InChIKeySIOGPGFOVBRGJW-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.32
Rot. Bonds3

About 3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one

3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one (PubChem CID 21395783) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one
PubChem CID21395783
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one
SMILESCOc1ccc2cc(-c3ccc(-n4nc(C)c(C)n4)c(Cl)c3)c(=O)oc2c1
InChIInChI=1S/C20H16ClN3O3/c1-11-12(2)23-24(22-11)18-7-5-13(9-17(18)21)16-8-14-4-6-15(26-3)10-19(14)27-20(16)25/h4-10H,1-3H3
InChIKeySIOGPGFOVBRGJW-UHFFFAOYSA-N
XLogP4.32
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
7-(7-methoxy-2-oxochromen-3-yl)-4-methylchromen-2-one
CID 57040654
7-methoxy-3-(3-methylphenyl)chromen-2-one
CID 87584032
3-(4-bromophenyl)-7-methoxychromen-2-one
CID 688900
7-methoxy-3-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 155816497
7-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 22423891
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate
CID 44963598
3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile
CID 124928122
3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one
CID 2372490
7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one
CID 139202205
3-(2-hydroxy-5-methoxyphenyl)-7-methoxychromen-2-one
CID 156776464
3-(2,5-dimethylpyrazol-3-yl)-6-methoxychromen-2-one
CID 110167873

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one?
The IUPAC name of 3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one (CID 21395783) is 3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one.
What is the SMILES notation for 3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one?
The canonical SMILES for 3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one is COc1ccc2cc(-c3ccc(-n4nc(C)c(C)n4)c(Cl)c3)c(=O)oc2c1.
What is the InChIKey of 3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one?
The InChIKey is SIOGPGFOVBRGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-11-12(2)23-24(22-11)18-7-5-13(9-17(18)21)16-8-14-4-6-15(26-3)10-19(14)27-20(16)25/h4-10H,1-3H3.
What are the key properties of 3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one?
3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one has a molecular weight of 381.82 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one is sourced from PubChem (CID 21395783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).