2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid

C23H22O7 — CID 143128422

IUPAC2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid
SMILESCOC(=O)Cc1cc(=O)oc2cc(OC(CCCc3ccccc3)C(=O)O)ccc12
InChIInChI=1S/C23H22O7/c1-28-21(24)12-16-13-22(25)30-20-14-17(10-11-18(16)20)29-19(23(26)27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-11,13-14,19H,5,8-9,12H2,1H3,(H,26,27)
InChIKeyPLVWOWGICOZDMN-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.36
Rot. Bonds9

About 2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid

2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid (PubChem CID 143128422) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid
PubChem CID143128422
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid
SMILESCOC(=O)Cc1cc(=O)oc2cc(OC(CCCc3ccccc3)C(=O)O)ccc12
InChIInChI=1S/C23H22O7/c1-28-21(24)12-16-13-22(25)30-20-14-17(10-11-18(16)20)29-19(23(26)27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-11,13-14,19H,5,8-9,12H2,1H3,(H,26,27)
InChIKeyPLVWOWGICOZDMN-UHFFFAOYSA-N
XLogP3.36
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one
CID 9265675
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2695560
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
7-methoxy-4-[[methyl(2-phenylethyl)amino]methyl]chromen-2-one
CID 11151459
2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
CID 72791619
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
CID 7229879
(2-oxo-4-propylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3745168
(2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid
CID 161200338
(2R)-2-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 135639471
2-(7-methyl-2-oxochromen-4-yl)-N-(2-phenylethyl)acetamide
CID 41180238
3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3691454

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid?
The IUPAC name of 2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid (CID 143128422) is 2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid.
What is the SMILES notation for 2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid?
The canonical SMILES for 2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid is COC(=O)Cc1cc(=O)oc2cc(OC(CCCc3ccccc3)C(=O)O)ccc12.
What is the InChIKey of 2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid?
The InChIKey is PLVWOWGICOZDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O7/c1-28-21(24)12-16-13-22(25)30-20-14-17(10-11-18(16)20)29-19(23(26)27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-11,13-14,19H,5,8-9,12H2,1H3,(H,26,27).
What are the key properties of 2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid?
2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid has a molecular weight of 410.42 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxy-2-oxoethyl)-2-oxochromen-7-yl]oxy-5-phenylpentanoic acid is sourced from PubChem (CID 143128422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).