2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid

C27H36O3 — CID 66940769

IUPAC2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid
SMILESCCC(CC(C)C)(C(=O)O)c1ccc(OCC2CC2)c(-c2ccccc2C(C)C)c1
InChIInChI=1S/C27H36O3/c1-6-27(26(28)29,16-18(2)3)21-13-14-25(30-17-20-11-12-20)24(15-21)23-10-8-7-9-22(23)19(4)5/h7-10,13-15,18-20H,6,11-12,16-17H2,1-5H3,(H,28,29)
InChIKeyUEVKIQMQHVALLX-UHFFFAOYSA-N
MW408.58 g/mol
LogP7.04
Rot. Bonds10

About 2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid

2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid (PubChem CID 66940769) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid
PubChem CID66940769
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid
SMILESCCC(CC(C)C)(C(=O)O)c1ccc(OCC2CC2)c(-c2ccccc2C(C)C)c1
InChIInChI=1S/C27H36O3/c1-6-27(26(28)29,16-18(2)3)21-13-14-25(30-17-20-11-12-20)24(15-21)23-10-8-7-9-22(23)19(4)5/h7-10,13-15,18-20H,6,11-12,16-17H2,1-5H3,(H,28,29)
InChIKeyUEVKIQMQHVALLX-UHFFFAOYSA-N
XLogP7.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-(cyclopropylmethoxy)phenyl]ethanol
CID 63364798
2-[4-cyclopentyloxy-3-(2-propan-2-ylphenyl)phenyl]-N,2-dimethylpropanamide;ethane
CID 177059751
2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
CID 117340664
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
1-(cyclopropylmethoxy)-2-fluoro-3-propan-2-ylbenzene
CID 139460540
2-(4-ethoxy-3-fluorophenyl)-2,4-dimethylpentanoic acid
CID 112519778
4-[5-(benzenesulfonyl)-2-(cyclopropylmethoxy)phenyl]-6-methylbenzene-1,3-dicarboxylic acid
CID 151322175
4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 43560231
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
ethyl 2-[2-chloro-4-(cyclopropylmethoxy)-5-phenylphenyl]-4-methylpentanoate
CID 68854756
2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylbenzene
CID 145227609
2-[2-(cyclopropylmethoxy)-5-methylphenyl]-2-hydroxyacetic acid
CID 117344706

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid?
The IUPAC name of 2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid (CID 66940769) is 2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid.
What is the SMILES notation for 2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid?
The canonical SMILES for 2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid is CCC(CC(C)C)(C(=O)O)c1ccc(OCC2CC2)c(-c2ccccc2C(C)C)c1.
What is the InChIKey of 2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid?
The InChIKey is UEVKIQMQHVALLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-6-27(26(28)29,16-18(2)3)21-13-14-25(30-17-20-11-12-20)24(15-21)23-10-8-7-9-22(23)19(4)5/h7-10,13-15,18-20H,6,11-12,16-17H2,1-5H3,(H,28,29).
What are the key properties of 2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid?
2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid has a molecular weight of 408.58 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid is sourced from PubChem (CID 66940769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).