methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate

C21H22O5 — CID 145016023

IUPACmethyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc2c(c1)OC(c1ccc(O)c(C=O)c1)CC2
InChIInChI=1S/C21H22O5/c1-13(21(24)25-2)9-14-3-4-15-6-8-19(26-20(15)10-14)16-5-7-18(23)17(11-16)12-22/h3-5,7,10-13,19,23H,6,8-9H2,1-2H3
InChIKeyMHGQHJLZBZCQBR-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.62
Rot. Bonds5

About methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate

methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate (PubChem CID 145016023) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
PubChem CID145016023
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namemethyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc2c(c1)OC(c1ccc(O)c(C=O)c1)CC2
InChIInChI=1S/C21H22O5/c1-13(21(24)25-2)9-14-3-4-15-6-8-19(26-20(15)10-14)16-5-7-18(23)17(11-16)12-22/h3-5,7,10-13,19,23H,6,8-9H2,1-2H3
InChIKeyMHGQHJLZBZCQBR-UHFFFAOYSA-N
XLogP3.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-3-[(2S)-2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoate
CID 118899840
methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
CID 159670756
4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2-diol
CID 14157885
3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 166978190
methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 145014303
cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate
CID 145011404
3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
CID 82047637
3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130275802
(2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 145015914
cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 145016168
3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 166978308
methyl 3-[3-(4-bromophenyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 145014309

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate (CID 145016023) is methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate is COC(=O)C(C)Cc1ccc2c(c1)OC(c1ccc(O)c(C=O)c1)CC2.
What is the InChIKey of methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
The InChIKey is MHGQHJLZBZCQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-13(21(24)25-2)9-14-3-4-15-6-8-19(26-20(15)10-14)16-5-7-18(23)17(11-16)12-22/h3-5,7,10-13,19,23H,6,8-9H2,1-2H3.
What are the key properties of methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate has a molecular weight of 354.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-formyl-4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate is sourced from PubChem (CID 145016023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).