3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid

C24H26O5 — CID 66646994

IUPAC3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)C(C)=CC1C(C)(C)C1(Cc1cccc(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C24H26O5/c1-16(21(25)28-4)13-20-23(2,3)24(20,22(26)27)15-17-9-8-12-19(14-17)29-18-10-6-5-7-11-18/h5-14,20H,15H2,1-4H3,(H,26,27)
InChIKeyIQQWSNFKRHVXFP-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.87
Rot. Bonds7

About 3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid

3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 66646994) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID66646994
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)C(C)=CC1C(C)(C)C1(Cc1cccc(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C24H26O5/c1-16(21(25)28-4)13-20-23(2,3)24(20,22(26)27)15-17-9-8-12-19(14-17)29-18-10-6-5-7-11-18/h5-14,20H,15H2,1-4H3,(H,26,27)
InChIKeyIQQWSNFKRHVXFP-UHFFFAOYSA-N
XLogP4.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 18595466
cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 57346388
(1R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 173438967
trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 174838115
cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 57346387
trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 88740195
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6442466
(3-phenoxyphenyl)methyl 2-(2-methoxyprop-1-enyl)-3-methylcyclopropane-1-carboxylate
CID 70559134
[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid
CID 70542154
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
(3-phenoxyphenyl)methyl 3-[(methoxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate
CID 56983106

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid (CID 66646994) is 3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid is COC(=O)C(C)=CC1C(C)(C)C1(Cc1cccc(Oc2ccccc2)c1)C(=O)O.
What is the InChIKey of 3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is IQQWSNFKRHVXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-16(21(25)28-4)13-20-23(2,3)24(20,22(26)27)15-17-9-8-12-19(14-17)29-18-10-6-5-7-11-18/h5-14,20H,15H2,1-4H3,(H,26,27).
What are the key properties of 3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66646994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).