(2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid

C23H20O11 — CID 125121099

IUPAC(2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid
SMILESC[C@H](Oc1cc2occ(-c3ccc(OCC(=O)O)cc3)c(=O)c2cc1O[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C23H20O11/c1-11(22(27)28)33-18-7-15-17(8-19(18)34-12(2)23(29)30)32-9-16(21(15)26)13-3-5-14(6-4-13)31-10-20(24)25/h3-9,11-12H,10H2,1-2H3,(H,24,25)(H,27,28)(H,29,30)/t11-,12-/m0/s1
InChIKeyMNCOFOFVECXTNY-RYUDHWBXSA-N
MW472.40 g/mol
LogP2.63
Rot. Bonds10

About (2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid

(2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid (PubChem CID 125121099) has the molecular formula C23H20O11 and a molecular weight of 472.40 g/mol. Its IUPAC name is (2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid
PubChem CID125121099
Molecular FormulaC23H20O11
Molecular Weight472.40 g/mol
Exact Mass472.10
IUPAC Name(2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid
SMILESC[C@H](Oc1cc2occ(-c3ccc(OCC(=O)O)cc3)c(=O)c2cc1O[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C23H20O11/c1-11(22(27)28)33-18-7-15-17(8-19(18)34-12(2)23(29)30)32-9-16(21(15)26)13-3-5-14(6-4-13)31-10-20(24)25/h3-9,11-12H,10H2,1-2H3,(H,24,25)(H,27,28)(H,29,30)/t11-,12-/m0/s1
InChIKeyMNCOFOFVECXTNY-RYUDHWBXSA-N
XLogP2.63
TPSA169.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
CID 147068977
2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 2792629
(2R)-2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 693182
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
(2S)-2-[4-[5,7-bis[(1R)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
CID 125121208
(2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
CID 125121207
2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium
CID 147068976
2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid
CID 54135854
2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid
CID 142669564
2-[2-[4-oxo-3-[4-(3-oxobutan-2-yloxy)phenyl]chromen-7-yl]oxyethoxy]acetic acid;6-[4-oxo-3-[4-(3-oxobutan-2-yloxy)phenyl]chromen-7-yl]oxyhexanoic acid;2-[2-[4-oxo-3-[4-(3-oxobutoxy)phenyl]chromen-7-yl]oxyethoxy]acetic acid;2-[4-oxo-3-[4-(6-oxoheptoxy)phenyl]chromen-7-yl]oxyacetic acid
CID 162073277
ethyl 2-[4-oxo-3-(4-propoxyphenyl)chromen-7-yl]oxypropanoate
CID 3922235
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid?
The IUPAC name of (2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid (CID 125121099) is (2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid is C[C@H](Oc1cc2occ(-c3ccc(OCC(=O)O)cc3)c(=O)c2cc1O[C@@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid?
The InChIKey is MNCOFOFVECXTNY-RYUDHWBXSA-N. The full InChI is InChI=1S/C23H20O11/c1-11(22(27)28)33-18-7-15-17(8-19(18)34-12(2)23(29)30)32-9-16(21(15)26)13-3-5-14(6-4-13)31-10-20(24)25/h3-9,11-12H,10H2,1-2H3,(H,24,25)(H,27,28)(H,29,30)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid?
(2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid has a molecular weight of 472.40 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid is sourced from PubChem (CID 125121099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).