2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid

C28H37ClO5 — CID 18660635

IUPAC2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(OC(=O)[C@@H](Cl)C(C)C)cc2)c1
InChIInChI=1S/C28H37ClO5/c1-4-5-6-7-8-9-10-11-18-33-23-16-17-24(27(30)31)25(19-23)21-12-14-22(15-13-21)34-28(32)26(29)20(2)3/h12-17,19-20,26H,4-11,18H2,1-3H3,(H,30,31)/t26-/m0/s1
InChIKeyIPWVDTLYFRNPGJ-SANMLTNESA-N
MW489.05 g/mol
LogP7.74
Rot. Bonds15

About 2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid

2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid (PubChem CID 18660635) has the molecular formula C28H37ClO5 and a molecular weight of 489.05 g/mol. Its IUPAC name is 2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid
PubChem CID18660635
Molecular FormulaC28H37ClO5
Molecular Weight489.05 g/mol
Exact Mass488.23
IUPAC Name2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(OC(=O)[C@@H](Cl)C(C)C)cc2)c1
InChIInChI=1S/C28H37ClO5/c1-4-5-6-7-8-9-10-11-18-33-23-16-17-24(27(30)31)25(19-23)21-12-14-22(15-13-21)34-28(32)26(29)20(2)3/h12-17,19-20,26H,4-11,18H2,1-3H3,(H,30,31)/t26-/m0/s1
InChIKeyIPWVDTLYFRNPGJ-SANMLTNESA-N
XLogP7.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.05
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid
CID 67915078
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
2-(4-decoxyphenyl)benzoic acid
CID 19898368
2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate
CID 57357640
[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
CID 172773419
4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172765540
4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172861784
4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid
CID 67843583
[4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate
CID 102016061
[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate
CID 139882299

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid?
The IUPAC name of 2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid (CID 18660635) is 2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid.
What is the SMILES notation for 2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid?
The canonical SMILES for 2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid is CCCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(OC(=O)[C@@H](Cl)C(C)C)cc2)c1.
What is the InChIKey of 2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid?
The InChIKey is IPWVDTLYFRNPGJ-SANMLTNESA-N. The full InChI is InChI=1S/C28H37ClO5/c1-4-5-6-7-8-9-10-11-18-33-23-16-17-24(27(30)31)25(19-23)21-12-14-22(15-13-21)34-28(32)26(29)20(2)3/h12-17,19-20,26H,4-11,18H2,1-3H3,(H,30,31)/t26-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid?
2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid has a molecular weight of 489.05 g/mol, XLogP of 7.74, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid is sourced from PubChem (CID 18660635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).