2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide

C20H18FNO5 — CID 6237344

IUPAC2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
SMILESCc1c(CC(=O)NCCc2ccccc2F)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C20H18FNO5/c1-11-13-6-7-16(23)18(25)19(13)27-20(26)14(11)10-17(24)22-9-8-12-4-2-3-5-15(12)21/h2-7,23,25H,8-10H2,1H3,(H,22,24)
InChIKeyPOLQQROHTMTVOA-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.55
Rot. Bonds5

About 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide

2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide (PubChem CID 6237344) has the molecular formula C20H18FNO5 and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
PubChem CID6237344
Molecular FormulaC20H18FNO5
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
SMILESCc1c(CC(=O)NCCc2ccccc2F)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C20H18FNO5/c1-11-13-6-7-16(23)18(25)19(13)27-20(26)14(11)10-17(24)22-9-8-12-4-2-3-5-15(12)21/h2-7,23,25H,8-10H2,1H3,(H,22,24)
InChIKeyPOLQQROHTMTVOA-UHFFFAOYSA-N
XLogP2.55
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.55
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-[2-(2-fluorophenyl)ethyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6229285
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 5498524
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 6222296
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 23606139
N-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)acetamide
CID 78990913
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 6217000
3-benzyl-7,8-dihydroxy-4-methylchromen-2-one
CID 5428528
2-(2-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 78792118
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 6237197
3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 23606111
2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 6229318
2-(3,4-dihydroxyphenyl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 113199033

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide (CID 6237344) is 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide is Cc1c(CC(=O)NCCc2ccccc2F)c(=O)oc2c(O)c(O)ccc12.
What is the InChIKey of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide?
The InChIKey is POLQQROHTMTVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5/c1-11-13-6-7-16(23)18(25)19(13)27-20(26)14(11)10-17(24)22-9-8-12-4-2-3-5-15(12)21/h2-7,23,25H,8-10H2,1H3,(H,22,24).
What are the key properties of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide?
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide has a molecular weight of 371.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 6237344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).