(4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate

C23H18O4 — CID 9244573

IUPAC(4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(c1ccccc1)c1ccc(OC(=O)[C@@H]2COc3ccccc3C2)cc1
InChIInChI=1S/C23H18O4/c24-22(16-6-2-1-3-7-16)17-10-12-20(13-11-17)27-23(25)19-14-18-8-4-5-9-21(18)26-15-19/h1-13,19H,14-15H2/t19-/m0/s1
InChIKeyOKPGIAQJGKBYIT-IBGZPJMESA-N
MW358.39 g/mol
LogP4.07
Rot. Bonds4

About (4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate

(4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 9244573) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is (4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID9244573
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Name(4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(c1ccccc1)c1ccc(OC(=O)[C@@H]2COc3ccccc3C2)cc1
InChIInChI=1S/C23H18O4/c24-22(16-6-2-1-3-7-16)17-10-12-20(13-11-17)27-23(25)19-14-18-8-4-5-9-21(18)26-15-19/h1-13,19H,14-15H2/t19-/m0/s1
InChIKeyOKPGIAQJGKBYIT-IBGZPJMESA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate
CID 47120395
(4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9455774
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
(2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9245021
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
(4-benzoylpiperazin-1-yl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methanone
CID 51925423
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381608
cyclohexylmethyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55429666
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638839
(2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 42920781
(3R)-N-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97072881

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of (4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate (CID 9244573) is (4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for (4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for (4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate is O=C(c1ccccc1)c1ccc(OC(=O)[C@@H]2COc3ccccc3C2)cc1.
What is the InChIKey of (4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is OKPGIAQJGKBYIT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H18O4/c24-22(16-6-2-1-3-7-16)17-10-12-20(13-11-17)27-23(25)19-14-18-8-4-5-9-21(18)26-15-19/h1-13,19H,14-15H2/t19-/m0/s1.
What are the key properties of (4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate?
(4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 9244573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).