methyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate

C27H34O4 — CID 121368029

IUPACmethyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate
SMILESCCCCOc1ccc(C)c(C(CC2CC2)C(=O)OC)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C27H34O4/c1-4-5-14-31-24-12-8-18(2)25(22(27(28)29-3)16-19-9-10-19)26(24)21-11-13-23-20(17-21)7-6-15-30-23/h8,11-13,17,19,22H,4-7,9-10,14-16H2,1-3H3
InChIKeyQCXIJLVJMNGTKK-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.22
Rot. Bonds9

About methyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate

methyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate (PubChem CID 121368029) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is methyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate
PubChem CID121368029
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Namemethyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate
SMILESCCCCOc1ccc(C)c(C(CC2CC2)C(=O)OC)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C27H34O4/c1-4-5-14-31-24-12-8-18(2)25(22(27(28)29-3)16-19-9-10-19)26(24)21-11-13-23-20(17-21)7-6-15-30-23/h8,11-13,17,19,22H,4-7,9-10,14-16H2,1-3H3
InChIKeyQCXIJLVJMNGTKK-UHFFFAOYSA-N
XLogP6.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 59578462
2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377444
2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-methoxypropanamide
CID 120988314
methyl 2-[6-(3,4-dihydro-2H-chromen-6-yl)-1,7-dimethyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134526417
methyl 2-[6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-1,2,3,4-tetrahydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90377338
methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate
CID 116964483
ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 144603737
ethyl 2-(cyclopentylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 60997932
methyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 144768661
4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 155373289
2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123239160
methyl 2-[7-(chloromethylsulfonylamino)-4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-2-phenyl-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129040903

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate?
The IUPAC name of methyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate (CID 121368029) is methyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate.
What is the SMILES notation for methyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate?
The canonical SMILES for methyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate is CCCCOc1ccc(C)c(C(CC2CC2)C(=O)OC)c1-c1ccc2c(c1)CCCO2.
What is the InChIKey of methyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate?
The InChIKey is QCXIJLVJMNGTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-4-5-14-31-24-12-8-18(2)25(22(27(28)29-3)16-19-9-10-19)26(24)21-11-13-23-20(17-21)7-6-15-30-23/h8,11-13,17,19,22H,4-7,9-10,14-16H2,1-3H3.
What are the key properties of methyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate?
methyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate has a molecular weight of 422.57 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-butoxy-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-3-cyclopropylpropanoate is sourced from PubChem (CID 121368029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).