2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid

C24H16Cl2F3NO4 — CID 59507435

IUPAC2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
SMILESC[C@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@@](O)(c1ccc(C#N)cc1)C(F)(F)F
InChIInChI=1S/C24H16Cl2F3NO4/c1-13(23(33,24(27,28)29)15-4-2-14(12-30)3-5-15)18-8-6-16(10-20(18)25)34-17-7-9-19(22(31)32)21(26)11-17/h2-11,13,33H,1H3,(H,31,32)/t13-,23-/m1/s1
InChIKeyLQDPRGCCBSZEBG-JCQPUDPBSA-N
MW510.30 g/mol
LogP6.91
Rot. Bonds6

About 2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid

2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (PubChem CID 59507435) has the molecular formula C24H16Cl2F3NO4 and a molecular weight of 510.30 g/mol. Its IUPAC name is 2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
PubChem CID59507435
Molecular FormulaC24H16Cl2F3NO4
Molecular Weight510.30 g/mol
Exact Mass509.04
IUPAC Name2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
SMILESC[C@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@@](O)(c1ccc(C#N)cc1)C(F)(F)F
InChIInChI=1S/C24H16Cl2F3NO4/c1-13(23(33,24(27,28)29)15-4-2-14(12-30)3-5-15)18-8-6-16(10-20(18)25)34-17-7-9-19(22(31)32)21(26)11-17/h2-11,13,33H,1H3,(H,31,32)/t13-,23-/m1/s1
InChIKeyLQDPRGCCBSZEBG-JCQPUDPBSA-N
XLogP6.91
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.30
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The IUPAC name of 2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (CID 59507435) is 2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is C[C@H](c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)[C@@](O)(c1ccc(C#N)cc1)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The InChIKey is LQDPRGCCBSZEBG-JCQPUDPBSA-N. The full InChI is InChI=1S/C24H16Cl2F3NO4/c1-13(23(33,24(27,28)29)15-4-2-14(12-30)3-5-15)18-8-6-16(10-20(18)25)34-17-7-9-19(22(31)32)21(26)11-17/h2-11,13,33H,1H3,(H,31,32)/t13-,23-/m1/s1.
What are the key properties of 2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid has a molecular weight of 510.30 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-chloro-4-[(2R,3R)-3-(4-cyanophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 59507435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).