methyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate

C24H22O4 — CID 54235827

IUPACmethyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc([C@@H]2c3ccc(O)cc3OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C24H22O4/c1-27-23(26)13-16-7-9-18(10-8-16)24-20-12-11-19(25)14-22(20)28-15-21(24)17-5-3-2-4-6-17/h2-12,14,21,24-25H,13,15H2,1H3/t21-,24-/m1/s1
InChIKeyQMMUPRWPVNXTPG-ZJSXRUAMSA-N
MW374.44 g/mol
LogP4.42
Rot. Bonds4

About methyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate

methyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate (PubChem CID 54235827) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate
PubChem CID54235827
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Namemethyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc([C@@H]2c3ccc(O)cc3OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C24H22O4/c1-27-23(26)13-16-7-9-18(10-8-16)24-20-12-11-19(25)14-22(20)28-15-21(24)17-5-3-2-4-6-17/h2-12,14,21,24-25H,13,15H2,1H3/t21-,24-/m1/s1
InChIKeyQMMUPRWPVNXTPG-ZJSXRUAMSA-N
XLogP4.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate (CID 54235827) is methyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate is COC(=O)Cc1ccc([C@@H]2c3ccc(O)cc3OC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate?
The InChIKey is QMMUPRWPVNXTPG-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H22O4/c1-27-23(26)13-16-7-9-18(10-8-16)24-20-12-11-19(25)14-22(20)28-15-21(24)17-5-3-2-4-6-17/h2-12,14,21,24-25H,13,15H2,1H3/t21-,24-/m1/s1.
What are the key properties of methyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate?
methyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate has a molecular weight of 374.44 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]acetate is sourced from PubChem (CID 54235827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).