(2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid

C23H27ClO4 — CID 11281114

IUPAC(2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid
SMILESCCCc1cc(C(=O)CC)cc(Cl)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C23H27ClO4/c1-5-7-17-12-18(20(25)6-2)13-19(24)21(17)28-22(23(26)27)16-10-8-15(9-11-16)14(3)4/h8-14,22H,5-7H2,1-4H3,(H,26,27)/t22-/m0/s1
InChIKeyVMIYOZFIEXHSPN-QFIPXVFZSA-N
MW402.92 g/mol
LogP6.21
Rot. Bonds9

About (2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid

(2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid (PubChem CID 11281114) has the molecular formula C23H27ClO4 and a molecular weight of 402.92 g/mol. Its IUPAC name is (2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid
PubChem CID11281114
Molecular FormulaC23H27ClO4
Molecular Weight402.92 g/mol
Exact Mass402.16
IUPAC Name(2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid
SMILESCCCc1cc(C(=O)CC)cc(Cl)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C23H27ClO4/c1-5-7-17-12-18(20(25)6-2)13-19(24)21(17)28-22(23(26)27)16-10-8-15(9-11-16)14(3)4/h8-14,22H,5-7H2,1-4H3,(H,26,27)/t22-/m0/s1
InChIKeyVMIYOZFIEXHSPN-QFIPXVFZSA-N
XLogP6.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid?
The IUPAC name of (2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid (CID 11281114) is (2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid.
What is the SMILES notation for (2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid?
The canonical SMILES for (2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid is CCCc1cc(C(=O)CC)cc(Cl)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1.
What is the InChIKey of (2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid?
The InChIKey is VMIYOZFIEXHSPN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H27ClO4/c1-5-7-17-12-18(20(25)6-2)13-19(24)21(17)28-22(23(26)27)16-10-8-15(9-11-16)14(3)4/h8-14,22H,5-7H2,1-4H3,(H,26,27)/t22-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid?
(2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid has a molecular weight of 402.92 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-4-propanoyl-6-propylphenoxy)-2-(4-propan-2-ylphenyl)acetic acid is sourced from PubChem (CID 11281114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).