(3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate

C19H20O4 — CID 86896181

IUPAC(3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOc1ccc2c(c1)CC(C(=O)Oc1cccc(C)c1)CO2
InChIInChI=1S/C19H20O4/c1-3-21-16-7-8-18-14(11-16)10-15(12-22-18)19(20)23-17-6-4-5-13(2)9-17/h4-9,11,15H,3,10,12H2,1-2H3
InChIKeyVGNZARHRSXCLIO-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.55
Rot. Bonds4

About (3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate

(3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 86896181) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID86896181
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOc1ccc2c(c1)CC(C(=O)Oc1cccc(C)c1)CO2
InChIInChI=1S/C19H20O4/c1-3-21-16-7-8-18-14(11-16)10-15(12-22-18)19(20)23-17-6-4-5-13(2)9-17/h4-9,11,15H,3,10,12H2,1-2H3
InChIKeyVGNZARHRSXCLIO-UHFFFAOYSA-N
XLogP3.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.55
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

2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86897194
(2-methoxycyclohexyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86896284
2-[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]acetic acid
CID 119172257
6-ethoxy-N-[2-(4-methylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86962053
(4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9455774
6-ethoxy-N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 120831058
N-(2-benzamidophenyl)-6-ethoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 86896297
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645373
(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971149
4-(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)morpholine-2-carboxylic acid
CID 119239598
6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86897008

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of (3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate (CID 86896181) is (3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for (3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for (3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate is CCOc1ccc2c(c1)CC(C(=O)Oc1cccc(C)c1)CO2.
What is the InChIKey of (3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is VGNZARHRSXCLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-3-21-16-7-8-18-14(11-16)10-15(12-22-18)19(20)23-17-6-4-5-13(2)9-17/h4-9,11,15H,3,10,12H2,1-2H3.
What are the key properties of (3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate?
(3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 86896181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).