2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C31H28F3N2O4- — CID 131743786

IUPAC2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCC(C)(C)OC(C(=O)[O-])c1c(C(F)(F)F)ccc(-n2ccc(-c3ccccc3)n2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C31H29F3N2O4/c1-30(2,3)40-28(29(37)38)27-22(31(32,33)34)12-13-24(36-16-15-23(35-36)19-8-5-4-6-9-19)26(27)21-11-14-25-20(18-21)10-7-17-39-25/h4-6,8-9,11-16,18,28H,7,10,17H2,1-3H3,(H,37,38)/p-1
InChIKeyMBDVFKJHGFLFEQ-UHFFFAOYSA-M
MW549.57 g/mol
LogP6.16
Rot. Bonds6

About 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 131743786) has the molecular formula C31H28F3N2O4- and a molecular weight of 549.57 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID131743786
Molecular FormulaC31H28F3N2O4-
Molecular Weight549.57 g/mol
Exact Mass549.20
IUPAC Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCC(C)(C)OC(C(=O)[O-])c1c(C(F)(F)F)ccc(-n2ccc(-c3ccccc3)n2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C31H29F3N2O4/c1-30(2,3)40-28(29(37)38)27-22(31(32,33)34)12-13-24(36-16-15-23(35-36)19-8-5-4-6-9-19)26(27)21-11-14-25-20(18-21)10-7-17-39-25/h4-6,8-9,11-16,18,28H,7,10,17H2,1-3H3,(H,37,38)/p-1
InChIKeyMBDVFKJHGFLFEQ-UHFFFAOYSA-M
XLogP6.16
TPSA76.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(1-methylpyrazol-4-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90645042
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90645043
2-[1-(1-benzylpyrazol-4-yl)-3-(3,4-dihydro-2H-chromen-6-yl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146000758
N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide
CID 11091993
2-Tert-butoxy-2-(6-chroman-6-yl-5-quinolyl)acetic acid
CID 70874344
2-Tert-butoxy-2-[2-chroman-6-yl-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]acetic acid
CID 73672994
2-Tert-butoxy-2-[2-chroman-6-yl-3-pyrazolo[1,5-a]pyridin-3-yl-6-(trifluoromethyl)phenyl]acetic acid
CID 73673242
2-Tert-butoxy-2-[3-(4-chloropyrazol-1-yl)-2-chroman-6-yl-6-(trifluoromethyl)phenyl]acetic acid
CID 73673244
2-Tert-butoxy-2-[10-(8-fluoro-5-methyl-chroman-6-yl)-8-methyl-pyrido[1,2-b]indazol-9-yl]acetic acid
CID 117603948
(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid
CID 137347766
2-Tert-butoxy-2-[2-chroman-6-yl-3-(4-sulfanylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]acetic acid
CID 86578515
3-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methoxy]phenyl]propanoic Acid
CID 11385819

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 131743786) is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CC(C)(C)OC(C(=O)[O-])c1c(C(F)(F)F)ccc(-n2ccc(-c3ccccc3)n2)c1-c1ccc2c(c1)CCCO2.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is MBDVFKJHGFLFEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H29F3N2O4/c1-30(2,3)40-28(29(37)38)27-22(31(32,33)34)12-13-24(36-16-15-23(35-36)19-8-5-4-6-9-19)26(27)21-11-14-25-20(18-21)10-7-17-39-25/h4-6,8-9,11-16,18,28H,7,10,17H2,1-3H3,(H,37,38)/p-1.
What are the key properties of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 549.57 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 131743786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).