2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid

C32H36O5 — CID 58990606

IUPAC2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid
SMILESCCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)OCC(=C(C)C)C3CC(=O)O)cc1
InChIInChI=1S/C32H36O5/c1-5-6-15-35-30-14-7-22(4)16-27(30)24-10-8-23(9-11-24)19-36-25-12-13-26-28(18-32(33)34)29(21(2)3)20-37-31(26)17-25/h7-14,16-17,28H,5-6,15,18-20H2,1-4H3,(H,33,34)
InChIKeyIELSOKRHMQTNDA-UHFFFAOYSA-N
MW500.64 g/mol
LogP7.71
Rot. Bonds10

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

2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid (PubChem CID 58990606) has the molecular formula C32H36O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid
PubChem CID58990606
Molecular FormulaC32H36O5
Molecular Weight500.64 g/mol
Exact Mass500.26
IUPAC Name2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid
SMILESCCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)OCC(=C(C)C)C3CC(=O)O)cc1
InChIInChI=1S/C32H36O5/c1-5-6-15-35-30-14-7-22(4)16-27(30)24-10-8-23(9-11-24)19-36-25-12-13-26-28(18-32(33)34)29(21(2)3)20-37-31(26)17-25/h7-14,16-17,28H,5-6,15,18-20H2,1-4H3,(H,33,34)
InChIKeyIELSOKRHMQTNDA-UHFFFAOYSA-N
XLogP7.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid
CID 58990548
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
7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1-butyl-1,2,3,4-tetrahydronaphthalene;ethane
CID 143541198
1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene
CID 59132679
(3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid
CID 15604429
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
2-[6-[(2-hydroxy-4-methylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123398259
3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
CID 71206586
2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141440211
2-(2-butoxy-5-methylphenyl)acetic acid
CID 82051975
ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate
CID 163392783

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid?
The IUPAC name of 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid (CID 58990606) is 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid is CCCCOc1ccc(C)cc1-c1ccc(COc2ccc3c(c2)OCC(=C(C)C)C3CC(=O)O)cc1.
What is the InChIKey of 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid?
The InChIKey is IELSOKRHMQTNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O5/c1-5-6-15-35-30-14-7-22(4)16-27(30)24-10-8-23(9-11-24)19-36-25-12-13-26-28(18-32(33)34)29(21(2)3)20-37-31(26)17-25/h7-14,16-17,28H,5-6,15,18-20H2,1-4H3,(H,33,34).
What are the key properties of 2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid?
2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid has a molecular weight of 500.64 g/mol, XLogP of 7.71, 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-propan-2-ylidene-4H-chromen-4-yl]acetic acid is sourced from PubChem (CID 58990606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).