2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid

C22H21NO7 — CID 4303543

IUPAC2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
SMILESCOc1cc(OC)c2c(C)c(CC(=O)NC(C(=O)O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C22H21NO7/c1-12-15(11-18(24)23-20(21(25)26)13-7-5-4-6-8-13)22(27)30-17-10-14(28-2)9-16(29-3)19(12)17/h4-10,20H,11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyQIMKNHWXFSGMCZ-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.60
Rot. Bonds7

About 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid

2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid (PubChem CID 4303543) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
PubChem CID4303543
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
SMILESCOc1cc(OC)c2c(C)c(CC(=O)NC(C(=O)O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C22H21NO7/c1-12-15(11-18(24)23-20(21(25)26)13-7-5-4-6-8-13)22(27)30-17-10-14(28-2)9-16(29-3)19(12)17/h4-10,20H,11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyQIMKNHWXFSGMCZ-UHFFFAOYSA-N
XLogP2.60
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid
CID 3791578
2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid
CID 3819030
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(4-fluorophenyl)acetamide
CID 4971132
N-(3-chlorophenyl)-2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4970017
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-pyrrol-1-ylethyl)acetamide
CID 56763626
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4837385
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4964394
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(1-methylindol-4-yl)acetamide
CID 52905120
2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid
CID 4594138
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 4869246
N-(2-hydroxy-2-phenylethyl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4838654
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
CID 6569377

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid (CID 4303543) is 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid is COc1cc(OC)c2c(C)c(CC(=O)NC(C(=O)O)c3ccccc3)c(=O)oc2c1.
What is the InChIKey of 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid?
The InChIKey is QIMKNHWXFSGMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-12-15(11-18(24)23-20(21(25)26)13-7-5-4-6-8-13)22(27)30-17-10-14(28-2)9-16(29-3)19(12)17/h4-10,20H,11H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid?
2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid has a molecular weight of 411.41 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 4303543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).