4-[(1S)-1-phenylethoxy]carbonylbenzoic acid

C16H14O4 — CID 139796001

IUPAC4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
SMILESC[C@H](OC(=O)c1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C16H14O4/c1-11(12-5-3-2-4-6-12)20-16(19)14-9-7-13(8-10-14)15(17)18/h2-11H,1H3,(H,17,18)/t11-/m0/s1
InChIKeyIMNIQEZGAZWRRE-NSHDSACASA-N
MW270.28 g/mol
LogP3.30
Rot. Bonds4

About 4-[(1S)-1-phenylethoxy]carbonylbenzoic acid

4-[(1S)-1-phenylethoxy]carbonylbenzoic acid (PubChem CID 139796001) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-[(1S)-1-phenylethoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
PubChem CID139796001
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
SMILESC[C@H](OC(=O)c1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C16H14O4/c1-11(12-5-3-2-4-6-12)20-16(19)14-9-7-13(8-10-14)15(17)18/h2-11H,1H3,(H,17,18)/t11-/m0/s1
InChIKeyIMNIQEZGAZWRRE-NSHDSACASA-N
XLogP3.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenylethyl benzoate
CID 174857426
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate
CID 101338336
1-phenylethyl 4-(methylamino)benzoate
CID 104625559
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
4-[(1S)-1-phenylethoxy]benzoic acid
CID 28604848
4-(1-acetyloxyethyl)benzoic acid
CID 57306237
[(1R)-1-phenylethyl] 6-hydroxynaphthalene-2-carboxylate
CID 20724517
[chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate
CID 139687609
1-(3-bromophenyl)ethyl benzoate
CID 141056018
1-phenylethyl 3-amino-4-chlorobenzoate
CID 60716535
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-phenylethoxy]carbonylbenzoic acid?
The IUPAC name of 4-[(1S)-1-phenylethoxy]carbonylbenzoic acid (CID 139796001) is 4-[(1S)-1-phenylethoxy]carbonylbenzoic acid.
What is the SMILES notation for 4-[(1S)-1-phenylethoxy]carbonylbenzoic acid?
The canonical SMILES for 4-[(1S)-1-phenylethoxy]carbonylbenzoic acid is C[C@H](OC(=O)c1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[(1S)-1-phenylethoxy]carbonylbenzoic acid?
The InChIKey is IMNIQEZGAZWRRE-NSHDSACASA-N. The full InChI is InChI=1S/C16H14O4/c1-11(12-5-3-2-4-6-12)20-16(19)14-9-7-13(8-10-14)15(17)18/h2-11H,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-phenylethoxy]carbonylbenzoic acid?
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid has a molecular weight of 270.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-phenylethoxy]carbonylbenzoic acid is sourced from PubChem (CID 139796001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).