(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid

C21H18O5 — CID 2277257

IUPAC(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid
SMILESO=C(O)[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccccc1
InChIInChI=1S/C21H18O5/c22-20(23)19(13-6-2-1-3-7-13)25-14-10-11-16-15-8-4-5-9-17(15)21(24)26-18(16)12-14/h1-3,6-7,10-12,19H,4-5,8-9H2,(H,22,23)/t19-/m0/s1
InChIKeyLGGPJVGPOUSKLY-IBGZPJMESA-N
MW350.37 g/mol
LogP3.88
Rot. Bonds4

About (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid

(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid (PubChem CID 2277257) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid
PubChem CID2277257
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid
SMILESO=C(O)[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccccc1
InChIInChI=1S/C21H18O5/c22-20(23)19(13-6-2-1-3-7-13)25-14-10-11-16-15-8-4-5-9-17(15)21(24)26-18(16)12-14/h1-3,6-7,10-12,19H,4-5,8-9H2,(H,22,23)/t19-/m0/s1
InChIKeyLGGPJVGPOUSKLY-IBGZPJMESA-N
XLogP3.88
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-2-phenylacetic acid
CID 705666
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 906268
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid
CID 40545307
2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid
CID 20987124
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
methyl (2R)-2-(6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetate
CID 7345331
3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid
CID 20985941
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate
CID 815535
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid
CID 3798614

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid (CID 2277257) is (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid is O=C(O)[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccccc1.
What is the InChIKey of (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid?
The InChIKey is LGGPJVGPOUSKLY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18O5/c22-20(23)19(13-6-2-1-3-7-13)25-14-10-11-16-15-8-4-5-9-17(15)21(24)26-18(16)12-14/h1-3,6-7,10-12,19H,4-5,8-9H2,(H,22,23)/t19-/m0/s1.
What are the key properties of (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid?
(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid has a molecular weight of 350.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid is sourced from PubChem (CID 2277257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).