ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate

C28H24O5 — CID 134954463

IUPACethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate
SMILESCCOC(=O)[C@]1(O)C(c2cccc3ccccc23)c2ccccc2O[C@@]1(O)c1ccccc1
InChIInChI=1S/C28H24O5/c1-2-32-26(29)27(30)25(22-17-10-12-19-11-6-7-15-21(19)22)23-16-8-9-18-24(23)33-28(27,31)20-13-4-3-5-14-20/h3-18,25,30-31H,2H2,1H3/t25?,27-,28+/m1/s1
InChIKeyBCKOWHZIYFUHGR-INXLQGPBSA-N
MW440.50 g/mol
LogP4.50
Rot. Bonds4

About ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate

ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate (PubChem CID 134954463) has the molecular formula C28H24O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate
PubChem CID134954463
Molecular FormulaC28H24O5
Molecular Weight440.50 g/mol
Exact Mass440.16
IUPAC Nameethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate
SMILESCCOC(=O)[C@]1(O)C(c2cccc3ccccc23)c2ccccc2O[C@@]1(O)c1ccccc1
InChIInChI=1S/C28H24O5/c1-2-32-26(29)27(30)25(22-17-10-12-19-11-6-7-15-21(19)22)23-16-8-9-18-24(23)33-28(27,31)20-13-4-3-5-14-20/h3-18,25,30-31H,2H2,1H3/t25?,27-,28+/m1/s1
InChIKeyBCKOWHZIYFUHGR-INXLQGPBSA-N
XLogP4.50
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate
CID 132518754
methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate
CID 164680983
cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 122368356
ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate
CID 134849802
ethyl 4-hydroxy-3-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate
CID 10496202
diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate
CID 102344620
ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate
CID 101382998
ethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate
CID 122229255
ethyl 5-ethyl-3-naphthalen-1-yl-2H-1,2-oxazole-5-carboxylate
CID 91611327
diethyl 1,2,6-trimethyl-4-naphthalen-1-yl-4H-pyridine-3,5-dicarboxylate
CID 15170358
ethyl 5-oxo-6aH-[1]benzofuro[3,2-c]isochromene-11a-carboxylate
CID 10335542
ethyl (1S,1aS,6bR)-6b-methyl-1a-phenyl-1H-cyclopropa[b][1]benzofuran-1-carboxylate
CID 10891723

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate?
The IUPAC name of ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate (CID 134954463) is ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate is CCOC(=O)[C@]1(O)C(c2cccc3ccccc23)c2ccccc2O[C@@]1(O)c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate?
The InChIKey is BCKOWHZIYFUHGR-INXLQGPBSA-N. The full InChI is InChI=1S/C28H24O5/c1-2-32-26(29)27(30)25(22-17-10-12-19-11-6-7-15-21(19)22)23-16-8-9-18-24(23)33-28(27,31)20-13-4-3-5-14-20/h3-18,25,30-31H,2H2,1H3/t25?,27-,28+/m1/s1.
What are the key properties of ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate?
ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate is sourced from PubChem (CID 134954463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).