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

C19H18O5 — CID 9455774

IUPAC(4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)[C@H]2COc3ccccc3C2)cc1
InChIInChI=1S/C19H18O5/c1-2-22-18(20)13-7-9-16(10-8-13)24-19(21)15-11-14-5-3-4-6-17(14)23-12-15/h3-10,15H,2,11-12H2,1H3/t15-/m1/s1
InChIKeyULWKECDXXDMVHZ-OAHLLOKOSA-N
MW326.35 g/mol
LogP3.02
Rot. Bonds4

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

(4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 9455774) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID9455774
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)[C@H]2COc3ccccc3C2)cc1
InChIInChI=1S/C19H18O5/c1-2-22-18(20)13-7-9-16(10-8-13)24-19(21)15-11-14-5-3-4-6-17(14)23-12-15/h3-10,15H,2,11-12H2,1H3/t15-/m1/s1
InChIKeyULWKECDXXDMVHZ-OAHLLOKOSA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9244573
(4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate
CID 47120395
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate
CID 134041128
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638835
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381608
ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate
CID 65403837
(3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86896181
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
ethyl 2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 40840537
ethyl 5-(3,4-dihydro-2H-chromen-3-yl)-1,3,4-oxadiazole-2-carboxylate
CID 115960744
ethyl 2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-5-methyl-1,3-oxazole-4-carboxylate
CID 124623423

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of (4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate (CID 9455774) is (4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for (4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for (4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate is CCOC(=O)c1ccc(OC(=O)[C@H]2COc3ccccc3C2)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is ULWKECDXXDMVHZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18O5/c1-2-22-18(20)13-7-9-16(10-8-13)24-19(21)15-11-14-5-3-4-6-17(14)23-12-15/h3-10,15H,2,11-12H2,1H3/t15-/m1/s1.
What are the key properties of (4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate?
(4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 9455774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).