(2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate

C16H12Cl2O3 — CID 9245021

IUPAC(2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(Oc1cccc(Cl)c1Cl)[C@H]1COc2ccccc2C1
InChIInChI=1S/C16H12Cl2O3/c17-12-5-3-7-14(15(12)18)21-16(19)11-8-10-4-1-2-6-13(10)20-9-11/h1-7,11H,8-9H2/t11-/m1/s1
InChIKeyRCFMPOKEOULWQA-LLVKDONJSA-N
MW323.18 g/mol
LogP4.15
Rot. Bonds2

About (2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate

(2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 9245021) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is (2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID9245021
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name(2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(Oc1cccc(Cl)c1Cl)[C@H]1COc2ccccc2C1
InChIInChI=1S/C16H12Cl2O3/c17-12-5-3-7-14(15(12)18)21-16(19)11-8-10-4-1-2-6-13(10)20-9-11/h1-7,11H,8-9H2/t11-/m1/s1
InChIKeyRCFMPOKEOULWQA-LLVKDONJSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9244573
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
(4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9455774
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638797
3,4-dihydro-2H-chromen-3-yl-(2-fluoro-3-methoxyphenyl)methanone
CID 82791721
2-(2,3-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanol
CID 107308167
cyclohexylmethyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55429666
[3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55441675
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638839

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of (2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate (CID 9245021) is (2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for (2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for (2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate is O=C(Oc1cccc(Cl)c1Cl)[C@H]1COc2ccccc2C1.
What is the InChIKey of (2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is RCFMPOKEOULWQA-LLVKDONJSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c17-12-5-3-7-14(15(12)18)21-16(19)11-8-10-4-1-2-6-13(10)20-9-11/h1-7,11H,8-9H2/t11-/m1/s1.
What are the key properties of (2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate?
(2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 323.18 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 9245021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).