(2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate

C18H18O3 — CID 90702870

IUPAC(2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate
SMILESCc1cccc(OC(=O)c2cccc3c2OCCC3)c1C
InChIInChI=1S/C18H18O3/c1-12-6-3-10-16(13(12)2)21-18(19)15-9-4-7-14-8-5-11-20-17(14)15/h3-4,6-7,9-10H,5,8,11H2,1-2H3
InChIKeyTVWCSLHGWZWDHO-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.85
Rot. Bonds2

About (2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate

(2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate (PubChem CID 90702870) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate
PubChem CID90702870
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate
SMILESCc1cccc(OC(=O)c2cccc3c2OCCC3)c1C
InChIInChI=1S/C18H18O3/c1-12-6-3-10-16(13(12)2)21-18(19)15-9-4-7-14-8-5-11-20-17(14)15/h3-4,6-7,9-10H,5,8,11H2,1-2H3
InChIKeyTVWCSLHGWZWDHO-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.85
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

3,4-dihydro-2H-chromen-8-yl-(2,4,5-trimethylfuran-3-yl)methanone
CID 115811307
1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
1-(3,4-dihydro-2H-chromen-8-yl)-2-(2-methylphenyl)ethanone
CID 114744040
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 115811210
2,3-dihydro-1-benzofuran-7-yl-(2,6-dimethylphenyl)methanone
CID 114026900
3,4-dihydro-2H-chromen-8-yl-(2,6-dimethyl-3-pyridinyl)methanone
CID 105133622
(Z)-1-(3,4-dihydro-2H-chromen-8-yl)-2-ethylbut-2-en-1-one
CID 103447275
3,4-dihydro-2H-chromen-8-yl-(6-methyl-3-pyridinyl)methanone
CID 105133567
3,4-dihydro-2H-chromen-8-yl-(6-methoxypyridazin-3-yl)methanone
CID 103373276
(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 115811284
8-methyl-3,4-dihydro-2H-chromene;1,2,3,5-tetramethylbenzene
CID 158337388
(E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one
CID 103454118

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate?
The IUPAC name of (2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate (CID 90702870) is (2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate.
What is the SMILES notation for (2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate?
The canonical SMILES for (2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate is Cc1cccc(OC(=O)c2cccc3c2OCCC3)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate?
The InChIKey is TVWCSLHGWZWDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-12-6-3-10-16(13(12)2)21-18(19)15-9-4-7-14-8-5-11-20-17(14)15/h3-4,6-7,9-10H,5,8,11H2,1-2H3.
What are the key properties of (2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate?
(2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate is sourced from PubChem (CID 90702870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).