2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H34O4 — CID 123239160

IUPAC2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(C2CC2C2CC2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H34O4/c1-16-7-11-20(22-15-21(22)17-8-9-17)25(24(16)26(27(29)30)32-28(2,3)4)19-10-12-23-18(14-19)6-5-13-31-23/h7,10-12,14,17,21-22,26H,5-6,8-9,13,15H2,1-4H3,(H,29,30)
InChIKeyBHCCDAQCISXJPY-UHFFFAOYSA-N
MW434.58 g/mol
LogP6.44
Rot. Bonds6

About 2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123239160) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123239160
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Name2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(C2CC2C2CC2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H34O4/c1-16-7-11-20(22-15-21(22)17-8-9-17)25(24(16)26(27(29)30)32-28(2,3)4)19-10-12-23-18(14-19)6-5-13-31-23/h7,10-12,14,17,21-22,26H,5-6,8-9,13,15H2,1-4H3,(H,29,30)
InChIKeyBHCCDAQCISXJPY-UHFFFAOYSA-N
XLogP6.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-acetamido-2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380380
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 74763303
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118875732
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377449
2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126602028
2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71597933
2-[5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380324
(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563032
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
(2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126659700
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-nitrosopentan-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126723386
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123232793

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123239160) is 2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(C2CC2C2CC2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BHCCDAQCISXJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4/c1-16-7-11-20(22-15-21(22)17-8-9-17)25(24(16)26(27(29)30)32-28(2,3)4)19-10-12-23-18(14-19)6-5-13-31-23/h7,10-12,14,17,21-22,26H,5-6,8-9,13,15H2,1-4H3,(H,29,30).
What are the key properties of 2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 434.58 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123239160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).