carbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol

C30H27ClF3NO5 — CID 90214662

IUPACcarbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol
SMILESCC(c1ccc(OCc2ccc(C3CC3)cc2)cc1Cl)C(O)(c1cnc2ccccc2c1)C(F)(F)F.O=C(O)O
InChIInChI=1S/C29H25ClF3NO2.CH2O3/c1-18(28(35,29(31,32)33)23-14-22-4-2-3-5-27(22)34-16-23)25-13-12-24(15-26(25)30)36-17-19-6-8-20(9-7-19)21-10-11-21;2-1(3)4/h2-9,12-16,18,21,35H,10-11,17H2,1H3;(H2,2,3,4)
InChIKeyDEYILHSQZCNUNK-UHFFFAOYSA-N
MW574.00 g/mol
LogP8.12
Rot. Bonds7

About carbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol

carbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol (PubChem CID 90214662) has the molecular formula C30H27ClF3NO5 and a molecular weight of 574.00 g/mol. Its IUPAC name is carbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol.

Molecular Properties

Compound Namecarbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol
PubChem CID90214662
Molecular FormulaC30H27ClF3NO5
Molecular Weight574.00 g/mol
Exact Mass573.15
IUPAC Namecarbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol
SMILESCC(c1ccc(OCc2ccc(C3CC3)cc2)cc1Cl)C(O)(c1cnc2ccccc2c1)C(F)(F)F.O=C(O)O
InChIInChI=1S/C29H25ClF3NO2.CH2O3/c1-18(28(35,29(31,32)33)23-14-22-4-2-3-5-27(22)34-16-23)25-13-12-24(15-26(25)30)36-17-19-6-8-20(9-7-19)21-10-11-21;2-1(3)4/h2-9,12-16,18,21,35H,10-11,17H2,1H3;(H2,2,3,4)
InChIKeyDEYILHSQZCNUNK-UHFFFAOYSA-N
XLogP8.12
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.00
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol?
The IUPAC name of carbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol (CID 90214662) is carbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol.
What is the SMILES notation for carbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol?
The canonical SMILES for carbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol is CC(c1ccc(OCc2ccc(C3CC3)cc2)cc1Cl)C(O)(c1cnc2ccccc2c1)C(F)(F)F.O=C(O)O.
What is the InChIKey of carbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol?
The InChIKey is DEYILHSQZCNUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3NO2.CH2O3/c1-18(28(35,29(31,32)33)23-14-22-4-2-3-5-27(22)34-16-23)25-13-12-24(15-26(25)30)36-17-19-6-8-20(9-7-19)21-10-11-21;2-1(3)4/h2-9,12-16,18,21,35H,10-11,17H2,1H3;(H2,2,3,4).
What are the key properties of carbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol?
carbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol has a molecular weight of 574.00 g/mol, XLogP of 8.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol is sourced from PubChem (CID 90214662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).