2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid

C30H34O5 — CID 58990548

IUPAC2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid
SMILESCCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)OCC(C)C3CC(=O)O)cc1
InChIInChI=1S/C30H34O5/c1-4-5-14-33-28-13-6-20(2)15-27(28)23-9-7-22(8-10-23)19-34-24-11-12-25-26(17-30(31)32)21(3)18-35-29(25)16-24/h6-13,15-16,21,26H,4-5,14,17-19H2,1-3H3,(H,31,32)
InChIKeyMCQMAEXNWIHFPM-UHFFFAOYSA-N
MW474.60 g/mol
LogP7.01
Rot. Bonds10

About 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid

2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid (PubChem CID 58990548) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid
PubChem CID58990548
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Name2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid
SMILESCCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)OCC(C)C3CC(=O)O)cc1
InChIInChI=1S/C30H34O5/c1-4-5-14-33-28-13-6-20(2)15-27(28)23-9-7-22(8-10-23)19-34-24-11-12-25-26(17-30(31)32)21(3)18-35-29(25)16-24/h6-13,15-16,21,26H,4-5,14,17-19H2,1-3H3,(H,31,32)
InChIKeyMCQMAEXNWIHFPM-UHFFFAOYSA-N
XLogP7.01
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid
CID 58990606
ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 58990560
6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 160786263
2-[6-[(2-hydroxy-4-methylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123398259
7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1-butyl-1,2,3,4-tetrahydronaphthalene;ethane
CID 143541198
(3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid
CID 15604429
2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141440211
1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene
CID 59132679
2-[(3R)-6-methyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 98789085
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 163527218
2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118619396
2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate
CID 159391916

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The IUPAC name of 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid (CID 58990548) is 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid is CCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)OCC(C)C3CC(=O)O)cc1.
What is the InChIKey of 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The InChIKey is MCQMAEXNWIHFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O5/c1-4-5-14-33-28-13-6-20(2)15-27(28)23-9-7-22(8-10-23)19-34-24-11-12-25-26(17-30(31)32)21(3)18-35-29(25)16-24/h6-13,15-16,21,26H,4-5,14,17-19H2,1-3H3,(H,31,32).
What are the key properties of 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid?
2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid has a molecular weight of 474.60 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid is sourced from PubChem (CID 58990548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).