N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide

C19H13ClF3NO5 — CID 6237690

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
SMILESCc1c(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C19H13ClF3NO5/c1-8-10-3-5-14(25)16(27)17(10)29-18(28)11(8)7-15(26)24-9-2-4-13(20)12(6-9)19(21,22)23/h2-6,25,27H,7H2,1H3,(H,24,26)
InChIKeyOEZRMGWKJHNGIK-UHFFFAOYSA-N
MW427.76 g/mol
LogP4.37
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide (PubChem CID 6237690) has the molecular formula C19H13ClF3NO5 and a molecular weight of 427.76 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
PubChem CID6237690
Molecular FormulaC19H13ClF3NO5
Molecular Weight427.76 g/mol
Exact Mass427.04
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
SMILESCc1c(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C19H13ClF3NO5/c1-8-10-3-5-14(25)16(27)17(10)29-18(28)11(8)7-15(26)24-9-2-4-13(20)12(6-9)19(21,22)23/h2-6,25,27H,7H2,1H3,(H,24,26)
InChIKeyOEZRMGWKJHNGIK-UHFFFAOYSA-N
XLogP4.37
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.76
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 2389301
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 5498524
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-1,3-oxazol-5-yl)acetamide
CID 110680187
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
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2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
2-acetamido-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide
CID 60559581
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40816265
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 6237344
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(3,5-dimethylphenyl)propanediamide
CID 108953737
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,6-trimethylphenoxy)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide (CID 6237690) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide is Cc1c(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)oc2c(O)c(O)ccc12.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
The InChIKey is OEZRMGWKJHNGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO5/c1-8-10-3-5-14(25)16(27)17(10)29-18(28)11(8)7-15(26)24-9-2-4-13(20)12(6-9)19(21,22)23/h2-6,25,27H,7H2,1H3,(H,24,26).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide has a molecular weight of 427.76 g/mol, XLogP of 4.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide is sourced from PubChem (CID 6237690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).